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

• ChemBase编号: 368877
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C1(C(=O)N(Cc2nc3c(nc2)cccc3)C)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N(Cc1cnc2c(n1)cccc2)C)C
• InChI: InChI=1S/C19H25N5O2/c1-22(2)8-9-24-12-14(10-18(24)25)19(26)23(3)13-15-11-20-16-6-4-5-7-17(16)21-15/h4-7,11,14H,8-10,12-13H2,1-3H3
• InChIKey: MZGBLVYJACLBFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.041154
• LogD (pH = 7.4): -1.2858115
• Log P: -0.18644966
• 摩尔折射率: 98.358 cm^3
• 极化性: 39.522827 Å^3
• 极化表面积: 69.64 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: 5
• 质子供体: 0
• Log P: -0.51
• LOG S: -2.67
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6