1-cyclopentyl-N-[(2-ethoxypyridin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 772117
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1c(nccc1)OCC)C1CCCC1
• Canonical SMILES: CCOc1ncccc1CNC(=O)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C18H25N3O3/c1-2-24-18-13(6-5-9-19-18)11-20-17(23)14-10-16(22)21(12-14)15-7-3-4-8-15/h5-6,9,14-15H,2-4,7-8,10-12H2,1H3,(H,20,23)
• InChIKey: OIPXOGMAIQJDPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(2-ethoxypyridin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(2-ethoxypyridin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[(2-ethoxy-3-pyridinyl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.181285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0939376
• LogD (pH = 7.4): 1.0945413
• Log P: 1.094549
• 摩尔折射率: 90.3536 cm^3
• 极化性: 35.02624 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.56
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6