(5S)-5-({[(2,3-dimethyl-1H-indol-7-yl)methyl](pyridin-4-ylmethyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 729752
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1cccc2c1[nH]c(c2C)C)Cc1ccncc1
• InChI: InChI=1S/C22H26N4O/c1-15-16(2)24-22-18(4-3-5-20(15)22)13-26(12-17-8-10-23-11-9-17)14-19-6-7-21(27)25-19/h3-5,8-11,19,24H,6-7,12-14H2,1-2H3,(H,25,27)/t19-/m0/s1
• InChIKey: ZLRHZLVZMXMVAJ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-({[(2,3-dimethyl-1H-indol-7-yl)methyl](pyridin-4-ylmethyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: (5S)-5-({[(2,3-dimethyl-1H-indol-7-yl)methyl](pyridin-4-ylmethyl)amino}methyl)pyrrolidin-2-one
• 别名: (5S)-5-{[[(2,3-dimethyl-1H-indol-7-yl)methyl](pyridin-4-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.490662
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.051159423
• LogD (pH = 7.4): 1.7231762
• Log P: 2.5418208
• 摩尔折射率: 108.2929 cm^3
• 极化性: 42.67972 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.53
• LOG S: -1.85
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6