2-({1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)pyridine-3-carboxamide

• ChemBase编号: 789348
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: N1(C(=O)CC(Nc2c(C(=O)N)cccn2)C1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)Nc1ncccc1C(=O)N
• InChI: InChI=1S/C18H19ClN4O2/c19-13-4-1-3-12(9-13)6-8-23-11-14(10-16(23)24)22-18-15(17(20)25)5-2-7-21-18/h1-5,7,9,14H,6,8,10-11H2,(H2,20,25)(H,21,22)
• InChIKey: VVINCEGMSUJHBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)pyridine-3-carboxamide
• IUPAC传统名: 2-({1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)pyridine-3-carboxamide
• 别名: 2-({1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.780058
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.989835
• LogD (pH = 7.4): 2.1811411
• Log P: 2.184276
• 摩尔折射率: 97.76 cm^3
• 极化性: 36.42583 Å^3
• 极化表面积: 88.32 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: 2.75
• LOG S: -4.16
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6