(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-{1H-pyrrolo[2,3-b]pyridin-6-yl}-decahydroisoquinoline

• ChemBase编号: 555067
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: n1c(N2C[C@]3([C@@H](C[C@H](N4CCOCC4)CC3)CC2)COC)ccc2c1[nH]cc2
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1ccc2c(n1)[nH]cc2)N1CCOCC1
• InChI: InChI=1S/C22H32N4O2/c1-27-16-22-7-4-19(25-10-12-28-13-11-25)14-18(22)6-9-26(15-22)20-3-2-17-5-8-23-21(17)24-20/h2-3,5,8,18-19H,4,6-7,9-16H2,1H3,(H,23,24)/t18-,19-,22+/m1/s1
• InChIKey: SABFJEUYHJRMDR-KNKQGSTJSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-{1H-pyrrolo[2,3-b]pyridin-6-yl}-decahydroisoquinoline
• IUPAC传统名: (4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-{1H-pyrrolo[2,3-b]pyridin-6-yl}-octahydroisoquinoline
• 别名: (4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-6-yl)decahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 15.499623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38816518
• LogD (pH = 7.4): 1.9125575
• Log P: 2.6959522
• 摩尔折射率: 111.6391 cm^3
• 极化性: 43.458397 Å^3
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.02
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 4