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

• ChemBase编号: 851684
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(c2c(cc1)cc(CN(Cc1cnccc1)C[C@H]1NC(=O)CC1)cc2)C
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1cccnc1)Cc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C21H24N4O/c1-24-10-8-18-11-16(4-6-20(18)24)13-25(14-17-3-2-9-22-12-17)15-19-5-7-21(26)23-19/h2-4,6,8-12,19H,5,7,13-15H2,1H3,(H,23,26)/t19-/m0/s1
• InChIKey: YQUQKBKTEQFZHV-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.287053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26998818
• LogD (pH = 7.4): 1.4711272
• Log P: 2.052514
• 摩尔折射率: 102.9987 cm^3
• 极化性: 40.91182 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.01
• LOG S: -1.3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6