[(3R,4R)-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 390950
• 分子式: C20H28ClN3O
• 平均质量: 361.90882
• 单一同位素质量: 361.19209021
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1[nH]c2c(c1C)cccc2Cl
• InChI: InChI=1S/C20H28ClN3O/c1-14-17-5-4-6-18(21)20(17)22-19(14)12-24-10-15(16(11-24)13-25)9-23-7-2-3-8-23/h4-6,15-16,22,25H,2-3,7-13H2,1H3/t15-,16-/m1/s1
• InChIKey: VCCXVEAYTUOVKM-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.227092
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4091477
• LogD (pH = 7.4): -0.30964473
• Log P: 2.510915
• 摩尔折射率: 104.8225 cm^3
• 极化性: 41.658733 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: 2.9
• LOG S: -3.31
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 5