(1S,5R,13R,14S,17R)-10-(benzyloxy)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18),15-tetraen-14-ol

• ChemBase编号: 1356
• 分子式: C24H25NO3
• 平均质量: 375.4602
• 单一同位素质量: 375.18344367
• SMILES: O1[C@@H]2[C@]34[C@H]([C@H](N(CC3)C)Cc3c4c1c(OCc1ccccc1)cc3)C=C[C@@H]2O
• Canonical SMILES: CN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)c(cc1)OCc1ccccc1
• InChI: InChI=1S/C24H25NO3/c1-25-12-11-24-17-8-9-19(26)23(24)28-22-20(27-14-15-5-3-2-4-6-15)10-7-16(21(22)24)13-18(17)25/h2-10,17-19,23,26H,11-14H2,1H3/t17-,18+,19-,23-,24-/m0/s1
• InChIKey: RDJGWRFTDZZXSM-RNWLQCGYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R,13R,14S,17R)-10-(benzyloxy)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7,9,11(18),15-tetraen-14-ol; (1S,5R,13R,14S,17R)-10-(benzyloxy)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-ol
• IUPAC传统名: benzylmorphine
• 别名: Benzylmorphine; Peronine; 3-Benzyloxy- 4,5α-epoxy- 17-methyl- 7-morphinen-6α-ol; Benzylmorphine

登记号

• CAS号: 14297-87-1
• PubChem SID: 46504682; 160964816
• PubChem CID: 5362507
• Chemspider ID: 4515062
• DrugBank ID: DB01573
• 维基百科标题: Benzylmorphine

理论计算性质

JChem

• Acid pKa: 13.78274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21655373
• LogD (pH = 7.4): 1.2803137
• Log P: 3.0674243
• 摩尔折射率: 109.2173 cm^3
• 极化性: 42.203365 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.71
• LOG S: -3.92
• 溶解度: 4.56e-02 g/l

分子性质

药理学性质

• 法定药品分级: Schedule I (US)

详细说明

DrugBank - DB01573

• Drug Groups: illicit; experimental
• External Links: Wikipedia