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

• ChemBase编号: 675588
• 分子式: C18H17ClN4O
• 平均质量: 340.80678
• 单一同位素质量: 340.10908886
• SMILES: N1(C(=O)CC(Nc2c(C#N)cccn2)C1)CCc1cc(Cl)ccc1
• Canonical SMILES: N#Cc1cccnc1NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C18H17ClN4O/c19-15-5-1-3-13(9-15)6-8-23-12-16(10-17(23)24)22-18-14(11-20)4-2-7-21-18/h1-5,7,9,16H,6,8,10,12H2,(H,21,22)
• InChIKey: HHHOXXXLBIPESR-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-carbonitrile
• IUPAC传统名: 2-({1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)pyridine-3-carbonitrile
• 别名: 2-({1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.633324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5384605
• LogD (pH = 7.4): 2.539716
• Log P: 2.539732
• 摩尔折射率: 94.4032 cm^3
• 极化性: 35.398914 Å^3
• 极化表面积: 69.02 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: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.38
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 5