N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-(pyrazin-2-yl)propanamide

• ChemBase编号: 535337
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1nccnc1)CCc1cc(Cl)ccc1
• Canonical SMILES: O=C(NC1CN(C(=O)C1)CCc1cccc(c1)Cl)CCc1nccnc1
• InChI: InChI=1S/C19H21ClN4O2/c20-15-3-1-2-14(10-15)6-9-24-13-17(11-19(24)26)23-18(25)5-4-16-12-21-7-8-22-16/h1-3,7-8,10,12,17H,4-6,9,11,13H2,(H,23,25)
• InChIKey: CACMCQJWXFSGTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-(pyrazin-2-yl)propanamide
• 别名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-3-(2-pyrazinyl)propanamide

理论计算性质

Provided by Chembridge

• LOG S: -3.54
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.22

JChem

• 摩尔折射率: 98.2211 cm^3
• 极化性: 38.281185 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.467977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7716895
• LogD (pH = 7.4): 0.77169394
• Log P: 0.771694