[(3R,4R)-4-(azepan-1-ylmethyl)-1-(1H-indol-5-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 614153
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCCC1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H31N3O/c25-16-20-15-24(12-17-5-6-21-18(11-17)7-8-22-21)14-19(20)13-23-9-3-1-2-4-10-23/h5-8,11,19-20,22,25H,1-4,9-10,12-16H2/t19-,20-/m1/s1
• InChIKey: SFONKJZJGUOAJR-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(1H-indol-5-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(1H-indol-5-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(azepan-1-ylmethyl)-1-(1H-indol-5-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.375901
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.411412
• LogD (pH = 7.4): -1.1284002
• Log P: 2.3625853
• 摩尔折射率: 104.301 cm^3
• 极化性: 41.746765 Å^3
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.46
• LOG S: -2.78
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 5