N-[1-(7-chloro-4-methylquinolin-2-yl)pyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 523170
• 分子式: C17H20ClN3O
• 平均质量: 317.8132
• 单一同位素质量: 317.12948996
• SMILES: c1(N2CC(N(C(=O)C)C)CC2)nc2c(c(c1)C)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2C)N1CCC(C1)N(C(=O)C)C
• InChI: InChI=1S/C17H20ClN3O/c1-11-8-17(19-16-9-13(18)4-5-15(11)16)21-7-6-14(10-21)20(3)12(2)22/h4-5,8-9,14H,6-7,10H2,1-3H3
• InChIKey: NKLIBUZERKBXCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-chloro-4-methylquinolin-2-yl)pyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-[1-(7-chloro-4-methylquinolin-2-yl)pyrrolidin-3-yl]-N-methylacetamide
• 别名: N-[1-(7-chloro-4-methylquinolin-2-yl)pyrrolidin-3-yl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7268047
• LogD (pH = 7.4): 3.1356523
• Log P: 3.1446087
• 摩尔折射率: 89.4243 cm^3
• 极化性: 35.070885 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.52
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2