(1R,9S,10R)-17-(2H3)methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol; 2,3-dihydroxybutanedioic acid

• ChemBase编号: 172289
• 分子式: C21H29NO7
• 平均质量: 407.45746
• 单一同位素质量: 407.19440227
• SMILES: c1(cc2c(cc1)C[C@H]1[C@H]3[C@@]2(CCCC3)CCN1C)O.C(C(O)C(=O)O)(O)C(=O)O
• Canonical SMILES: OC(=O)C(C(C(=O)O)O)O.Oc1ccc2c(c1)[C@]13CCCC[C@H]3[C@H](C2)N(CC1)C
• InChI: InChI=1S/C17H23NO.C4H6O6/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17;5-1(3(7)8)2(6)4(9)10/h5-6,11,14,16,19H,2-4,7-10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t14-,16-,17+;/m0./s1
• InChIKey: RWTWIZDKEIWLKQ-SZIOFJSKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S,10R)-17-(^2H₃)methyl-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5-trien-4-ol; 2,3-dihydroxybutanedioic acid
• IUPAC传统名: (.+-.)-tartaric acid; (1R,9S,10R)-17-(^2H₃)methyl-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5-trien-4-ol
• 别名: 17-(Methyl-d3)morphinan-3-ol (2R,3R)-2,3-Dihydroxybutanedioate Salt; 1,3,4,9,10,10a-Hexahydro-11-(methyl-d3)- 2H-10,4a-iminoethanophenanthren-6-ol Tartrate; Lemoran-d3; (-)-N-(Methyl-d3)morphinan-3-ol Tartrate; Aromarone-d3 Tartrate; D-(-)-Levorphan-d3 Tartrate; l-3-Hydroxy-N-(methyl-d3)morphinan Tartrate; Levorphanol-d3 Tartrate

登记号

• PubChem SID: 164228199
• PubChem CID: 71749778

理论计算性质

• Acid pKa: 10.461597
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.095644645
• LogD (pH = 7.4): 0.9349801
• Log P: 2.9030437
• 摩尔折射率: 78.0809 cm^3
• 极化性: 30.386805 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - L376502

Orally active synthetic labelled morphine analog. Analgesic (narcotic). Controlled substance.

参考文献

• Randall, L.O., et al.: J. Pharmacol. Exp. Ther., 99, 163 (1950)
• Dajani, E., et al.: Eur. J. Pharmacol., 34, 105 (1950)
• Winpenny, J., et al.: Drugs, 8, 416 (1950)