1-tert-butyl-N-methyl-5-oxo-N-(quinoxalin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 648499
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)CC(C(=O)N(Cc2nc3c(nc2)cccc3)C)C1)C(C)(C)C
• Canonical SMILES: O=C(N(Cc1cnc2c(n1)cccc2)C)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C19H24N4O2/c1-19(2,3)23-11-13(9-17(23)24)18(25)22(4)12-14-10-20-15-7-5-6-8-16(15)21-14/h5-8,10,13H,9,11-12H2,1-4H3
• InChIKey: QGTXPYIVIOMOPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8488368
• LogD (pH = 7.4): 0.8488651
• Log P: 0.84886545
• 摩尔折射率: 94.1445 cm^3
• 极化性: 37.99629 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.16
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4