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

• ChemBase编号: 518407
• 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)NCc1nc[nH]c1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)NCc1c[nH]cn1
• InChI: InChI=1S/C19H20N4O/c24-19-8-16(21-10-17-9-20-13-22-17)12-23(19)11-15-6-3-5-14-4-1-2-7-18(14)15/h1-7,9,13,16,21H,8,10-12H2,(H,20,22)
• InChIKey: UDXTVQAQVVURGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.911479
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3273049
• LogD (pH = 7.4): 1.1337235
• Log P: 1.4521941
• 摩尔折射率: 92.9022 cm^3
• 极化性: 37.31813 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -2.1
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5