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

• ChemBase编号: 608596
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1c(cc(nc1)C)C)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCc1cnc(cc1C)C
• InChI: InChI=1S/C18H25N3O2/c1-12-7-13(2)19-9-15(12)10-20-18(23)14-8-17(22)21(11-14)16-5-3-4-6-16/h7,9,14,16H,3-6,8,10-11H2,1-2H3,(H,20,23)
• InChIKey: NKUKYJZKTKVIOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15125383
• LogD (pH = 7.4): 0.9118274
• Log P: 0.9457463
• 摩尔折射率: 88.461 cm^3
• 极化性: 34.1762 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 0.89
• LOG S: -0.96
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4