6-({1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)pyridine-3-carbonitrile

• ChemBase编号: 721383
• 分子式: C18H17ClN4O
• 平均质量: 340.80678
• 单一同位素质量: 340.10908886
• SMILES: N1(C(=O)CC(C1)Nc1ncc(C#N)cc1)CCc1cc(Cl)ccc1
• Canonical SMILES: N#Cc1ccc(nc1)NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C18H17ClN4O/c19-15-3-1-2-13(8-15)6-7-23-12-16(9-18(23)24)22-17-5-4-14(10-20)11-21-17/h1-5,8,11,16H,6-7,9,12H2,(H,21,22)
• InChIKey: VVQIXXQNGPZPBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)pyridine-3-carbonitrile
• IUPAC传统名: 6-({1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)pyridine-3-carbonitrile
• 别名: 6-({1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 18.968475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.53909
• LogD (pH = 7.4): 2.5397239
• Log P: 2.539732
• 摩尔折射率: 94.4032 cm^3
• 极化性: 35.39702 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: 3.01
• LOG S: -4.52
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 5