[(3R,4R)-1-(1,6-dimethyl-1H-indole-2-carbonyl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 676834
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: c1(n(c2c(c1)ccc(c2)C)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1cc2c(n1C)cc(cc2)C
• InChI: InChI=1S/C22H34N4O2/c1-16-6-7-17-11-21(25(5)20(17)10-16)22(28)26-13-18(19(14-26)15-27)12-24(4)9-8-23(2)3/h6-7,10-11,18-19,27H,8-9,12-15H2,1-5H3/t18-,19-/m1/s1
• InChIKey: QJBUQKQGRMYJIR-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1,6-dimethyl-1H-indole-2-carbonyl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(1,6-dimethylindole-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-[(1,6-dimethyl-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5773525
• LogD (pH = 7.4): -0.9615421
• Log P: 1.0999892
• 摩尔折射率: 115.7216 cm^3
• 极化性: 45.109463 Å^3
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.36
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 7