1-cyclopropyl-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 705984
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(C(=O)CC(C(=O)N(Cc2nc(cc(c2)C)C)C)C1)C1CC1
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)C1CN(C(=O)C1)C1CC1)C
• InChI: InChI=1S/C17H23N3O2/c1-11-6-12(2)18-14(7-11)10-19(3)17(22)13-8-16(21)20(9-13)15-4-5-15/h6-7,13,15H,4-5,8-10H2,1-3H3
• InChIKey: KAXKZWQBLRGLBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[(4,6-dimethyl-2-pyridinyl)methyl]-N-methyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.004587071
• LogD (pH = 7.4): 0.35472834
• Log P: 0.36175692
• 摩尔折射率: 83.6335 cm^3
• 极化性: 32.338474 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.05
• LOG S: -1.45
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4