1-(cyclohexylmethyl)-4-{[(1-methyl-1H-imidazol-2-yl)methyl]amino}pyrrolidin-2-one

• ChemBase编号: 572848
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1(C(=O)CC(C1)NCc1n(ccn1)C)CC1CCCCC1
• Canonical SMILES: O=C1CC(CN1CC1CCCCC1)NCc1nccn1C
• InChI: InChI=1S/C16H26N4O/c1-19-8-7-17-15(19)10-18-14-9-16(21)20(12-14)11-13-5-3-2-4-6-13/h7-8,13-14,18H,2-6,9-12H2,1H3
• InChIKey: LISNGJXXCBTHBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-4-{[(1-methyl-1H-imidazol-2-yl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-4-{[(1-methylimidazol-2-yl)methyl]amino}pyrrolidin-2-one
• 别名: 1-(cyclohexylmethyl)-4-{[(1-methyl-1H-imidazol-2-yl)methyl]amino}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.32913062
• LogD (pH = 7.4): 0.9261347
• Log P: 1.0678982
• 摩尔折射率: 82.3303 cm^3
• 极化性: 32.277218 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -1.85
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5