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

• ChemBase编号: 391222
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCCC2)[nH]c2c(c1C)cccc2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C22H31N3O2/c1-16-19-8-4-5-9-20(19)23-21(16)22(27)25-13-17(18(14-25)15-26)12-24-10-6-2-3-7-11-24/h4-5,8-9,17-18,23,26H,2-3,6-7,10-15H2,1H3/t17-,18-/m1/s1
• InChIKey: BJSXPSNIVQMGHO-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.512282
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2909198
• LogD (pH = 7.4): -0.2595084
• Log P: 2.1526034
• 摩尔折射率: 109.5488 cm^3
• 极化性: 42.934994 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: 1.24
• LOG S: -2.95
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 4