1-cyclopentyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 401805
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)CC(C1)C(=O)NCCNc1ncccc1C)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCNc1ncccc1C
• InChI: InChI=1S/C18H26N4O2/c1-13-5-4-8-19-17(13)20-9-10-21-18(24)14-11-16(23)22(12-14)15-6-2-3-7-15/h4-5,8,14-15H,2-3,6-7,9-12H2,1H3,(H,19,20)(H,21,24)
• InChIKey: WHEQAKPLGFMSPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-{2-[(3-methyl-2-pyridinyl)amino]ethyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.601009
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2939894
• LogD (pH = 7.4): 0.78838843
• Log P: 0.95885956
• 摩尔折射率: 93.8532 cm^3
• 极化性: 35.405224 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.45
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6