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

• ChemBase编号: 416801
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)CC(C(=O)N(Cc2c(c(c(cn2)C)OC)C)C)C1)C1CC1
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)C1CC(=O)N(C1)C1CC1)C
• InChI: InChI=1S/C18H25N3O3/c1-11-8-19-15(12(2)17(11)24-4)10-20(3)18(23)13-7-16(22)21(9-13)14-5-6-14/h8,13-14H,5-7,9-10H2,1-4H3
• InChIKey: HSLOSBSUAQEVPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3646313
• LogD (pH = 7.4): 0.5292224
• Log P: 0.5861369
• 摩尔折射率: 90.5464 cm^3
• 极化性: 34.873543 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.2
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5