3-({[2-(2-methyl-1-phenyl-1H-indol-3-yl)ethyl]amino}methyl)pyrrolidin-3-ol

• ChemBase编号: 574310
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: n1(c(c(c2c1cccc2)CCNCC1(CCNC1)O)C)c1ccccc1
• Canonical SMILES: Cc1c(CCNCC2(O)CNCC2)c2c(n1c1ccccc1)cccc2
• InChI: InChI=1S/C22H27N3O/c1-17-19(11-13-23-15-22(26)12-14-24-16-22)20-9-5-6-10-21(20)25(17)18-7-3-2-4-8-18/h2-10,23-24,26H,11-16H2,1H3
• InChIKey: PGCMEKUICRXGDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(2-methyl-1-phenyl-1H-indol-3-yl)ethyl]amino}methyl)pyrrolidin-3-ol
• IUPAC传统名: 3-({[2-(2-methyl-1-phenylindol-3-yl)ethyl]amino}methyl)pyrrolidin-3-ol
• 别名: 3-({[2-(2-methyl-1-phenyl-1H-indol-3-yl)ethyl]amino}methyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.025849
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.1135893
• LogD (pH = 7.4): -1.1479064
• Log P: 2.817679
• 摩尔折射率: 116.7637 cm^3
• 极化性: 43.446537 Å^3
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.42
• LOG S: -3.66
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 6