4-[(1H-imidazol-2-ylmethyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 790222
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: N1(C(=O)CC(C1)NCc1ncc[nH]1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)NCc1ncc[nH]1
• InChI: InChI=1S/C19H20N4O/c24-19-10-16(22-11-18-20-8-9-21-18)13-23(19)12-15-6-3-5-14-4-1-2-7-17(14)15/h1-9,16,22H,10-13H2,(H,20,21)
• InChIKey: WWRYXERHHXONNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1H-imidazol-2-ylmethyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[(1H-imidazol-2-ylmethyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• 别名: 4-[(1H-imidazol-2-ylmethyl)amino]-1-(1-naphthylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 极化性: 37.318943 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.62338
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.08689409
• LogD (pH = 7.4): 1.3039991
• Log P: 1.4438887
• 摩尔折射率: 92.7514 cm^3

Provided by Chembridge

• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -2.27