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

• ChemBase编号: 857999
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C22H31N3O2/c1-23-20-9-5-4-8-17(20)12-21(23)22(27)25-14-18(19(15-25)16-26)13-24-10-6-2-3-7-11-24/h4-5,8-9,12,18-19,26H,2-3,6-7,10-11,13-16H2,1H3/t18-,19-/m1/s1
• InChIKey: ZPXXOKXYUICJRW-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5770245
• LogD (pH = 7.4): -0.5232315
• Log P: 1.862858
• 摩尔折射率: 109.4043 cm^3
• 极化性: 42.93126 Å^3
• 极化表面积: 48.71 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: 1
• Log P: 1.17
• LOG S: -2.89
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 4