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

• ChemBase编号: 472765
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: n1c([nH]cc1)CN(Cc1cnccc1)C[C@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1cccnc1)Cc1[nH]ccn1
• InChI: InChI=1S/C15H19N5O/c21-15-4-3-13(19-15)10-20(11-14-17-6-7-18-14)9-12-2-1-5-16-8-12/h1-2,5-8,13H,3-4,9-11H2,(H,17,18)(H,19,21)/t13-/m0/s1
• InChIKey: VKFNHAOXRSGHOU-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.60078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1108848
• LogD (pH = 7.4): -0.3537009
• Log P: -0.31522748
• 摩尔折射率: 79.2973 cm^3
• 极化性: 30.732664 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: -0.6
• LOG S: -0.78
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6