[(3R,4R)-4-(azepan-1-ylmethyl)-1-(2,3-dimethyl-1H-indole-7-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 420536
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C23H33N3O2/c1-16-17(2)24-22-20(16)8-7-9-21(22)23(28)26-13-18(19(14-26)15-27)12-25-10-5-3-4-6-11-25/h7-9,18-19,24,27H,3-6,10-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: LXDURCQRPHRVII-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(2,3-dimethyl-1H-indole-7-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(2,3-dimethyl-1H-indole-7-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.33271
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0006275
• LogD (pH = 7.4): 0.09319902
• Log P: 2.4321637
• 摩尔折射率: 114.821 cm^3
• 极化性: 44.69498 Å^3
• 极化表面积: 59.57 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: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.76
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 4