1-[2-(dimethylamino)ethyl]-N-methyl-5-oxo-N-(quinolin-6-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 504495
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C1(C(=O)N(Cc2cc3c(nccc3)cc2)C)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N(Cc1ccc2c(c1)cccn2)C)C
• InChI: InChI=1S/C20H26N4O2/c1-22(2)9-10-24-14-17(12-19(24)25)20(26)23(3)13-15-6-7-18-16(11-15)5-4-8-21-18/h4-8,11,17H,9-10,12-14H2,1-3H3
• InChIKey: QISGBBTZGHFIRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-methyl-5-oxo-N-(quinolin-6-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-methyl-5-oxo-N-(quinolin-6-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-methyl-5-oxo-N-(6-quinolinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.327104
• LogD (pH = 7.4): -0.53593975
• Log P: 0.56390053
• 摩尔折射率: 101.4091 cm^3
• 极化性: 40.41552 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.33
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6