1-cyclopentyl-4-({[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 647357
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N1(C(=O)CC(C1)CN(Cc1nc2c([nH]1)c(c(cc2)C)C)C)C1CCCC1
• Canonical SMILES: CN(Cc1nc2c([nH]1)c(C)c(cc2)C)CC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C21H30N4O/c1-14-8-9-18-21(15(14)2)23-19(22-18)13-24(3)11-16-10-20(26)25(12-16)17-6-4-5-7-17/h8-9,16-17H,4-7,10-13H2,1-3H3,(H,22,23)
• InChIKey: ZYCWGOUCXDVYRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-({[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-({[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl](methyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.074618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4225522
• LogD (pH = 7.4): 2.154271
• Log P: 2.7881067
• 摩尔折射率: 104.5286 cm^3
• 极化性: 41.564056 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.3
• LOG S: -3.75
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5