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

• ChemBase编号: 317681
• 分子式: C19H19ClN4O
• 平均质量: 354.83336
• 单一同位素质量: 354.12473893
• SMILES: c1(c(C#N)ccc(n1)C)NC1CC(=O)N(C1)CCc1cc(Cl)ccc1
• Canonical SMILES: N#Cc1ccc(nc1NC1CN(C(=O)C1)CCc1cccc(c1)Cl)C
• InChI: InChI=1S/C19H19ClN4O/c1-13-5-6-15(11-21)19(22-13)23-17-10-18(25)24(12-17)8-7-14-3-2-4-16(20)9-14/h2-6,9,17H,7-8,10,12H2,1H3,(H,22,23)
• InChIKey: LBVPIABVWGYYOV-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)-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-({1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)-6-methylpyridine-3-carbonitrile
• 别名: 2-({1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)-6-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.796364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6644042
• LogD (pH = 7.4): 2.6710172
• Log P: 2.671102
• 摩尔折射率: 98.9947 cm^3
• 极化性: 37.16126 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: 3.31
• LOG S: -4.88
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 5