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

• ChemBase编号: 477409
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(n(cnc1)C(C)C)CN(Cc1cnccc1)C[C@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1cncn1C(C)C)Cc1cccnc1
• InChI: InChI=1S/C18H25N5O/c1-14(2)23-13-20-9-17(23)12-22(10-15-4-3-7-19-8-15)11-16-5-6-18(24)21-16/h3-4,7-9,13-14,16H,5-6,10-12H2,1-2H3,(H,21,24)/t16-/m0/s1
• InChIKey: LOJZCQVUZHWJJG-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-[({[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}(pyridin-3-ylmethyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: (5S)-5-({[(3-isopropylimidazol-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)pyrrolidin-2-one
• 别名: (5S)-5-{[[(1-isopropyl-1H-imidazol-5-yl)methyl](pyridin-3-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.170714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6020517
• LogD (pH = 7.4): 0.4159065
• Log P: 0.52866626
• 摩尔折射率: 93.9119 cm^3
• 极化性: 36.17182 Å^3
• 极化表面积: 63.05 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: -0.86
• LOG S: -0.86
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7