1-cyclopentyl-4-{[methyl(quinolin-4-ylmethyl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 405943
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(C(=O)CC(C1)CN(Cc1c2c(ncc1)cccc2)C)C1CCCC1
• Canonical SMILES: CN(Cc1ccnc2c1cccc2)CC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C21H27N3O/c1-23(15-17-10-11-22-20-9-5-4-8-19(17)20)13-16-12-21(25)24(14-16)18-6-2-3-7-18/h4-5,8-11,16,18H,2-3,6-7,12-15H2,1H3
• InChIKey: KJFYMXPOMJQEJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[methyl(quinolin-4-ylmethyl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{[methyl(quinolin-4-ylmethyl)amino]methyl}pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[methyl(quinolin-4-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8423219
• LogD (pH = 7.4): 0.39381748
• Log P: 2.5594938
• 摩尔折射率: 100.13 cm^3
• 极化性: 40.360462 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.81
• LOG S: -3.21
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5