(1S,5R,13R,14S,17R)-14-bromo-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-10-ol

• ChemBase编号: 162812
• 分子式: C17H18BrNO2
• 平均质量: 348.23432
• 单一同位素质量: 347.05209082
• SMILES: c1(c2c3c(cc1)C[C@@H]1[C@H]4[C@@]3([C@H]([C@H](C=C4)Br)O2)CCN1C)O
• Canonical SMILES: Br[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O
• InChI: InChI=1S/C17H18BrNO2/c1-19-7-6-17-10-3-4-11(18)16(17)21-15-13(20)5-2-9(14(15)17)8-12(10)19/h2-5,10-12,16,20H,6-8H2,1H3/t10-,11-,12+,16-,17-/m0/s1
• InChIKey: OJHWKGLOJHIELT-ZFDIKFDDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R,13R,14S,17R)-14-bromo-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10,15-tetraen-10-ol
• IUPAC传统名: (1S,5R,13R,14S,17R)-14-bromo-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10,15-tetraen-10-ol
• 别名: (5α,6α)-6-Bromo-7,8-didehydro-4,5-epoxy-17-methyl-morphinan-3-ol; 6-Bromo-6-dehydroxy Morphine

登记号

• CAS号: 63732-46-7
• PubChem SID: 162256947
• PubChem CID: 5745698

理论计算性质

• Acid pKa: 10.191412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0670716
• LogD (pH = 7.4): 1.8398653
• Log P: 2.6388052
• 摩尔折射率: 86.1569 cm^3
• 极化性: 32.74417 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Dimethyl Formamide; Methanol
• 外观: Pale Tan Solid