3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]propanamide

• ChemBase编号: 362054
• 分子式: C23H31ClN2O3
• 平均质量: 418.95684
• 单一同位素质量: 418.20232054
• SMILES: N1C(Cc2ccc(Cl)cc2)(CCC(=O)NC(C(O)(CC=C)CC=C)C)CCC1=O
• Canonical SMILES: C=CCC(C(NC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl)C)(CC=C)O
• InChI: InChI=1S/C23H31ClN2O3/c1-4-12-23(29,13-5-2)17(3)25-20(27)10-14-22(15-11-21(28)26-22)16-18-6-8-19(24)9-7-18/h4-9,17,29H,1-2,10-16H2,3H3,(H,25,27)(H,26,28)
• InChIKey: CLZCSMITLPSWTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]propanamide
• IUPAC传统名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]propanamide
• 别名: N-(2-allyl-2-hydroxy-1-methyl-4-penten-1-yl)-3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.548763
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1913266
• LogD (pH = 7.4): 3.1913269
• Log P: 3.191327
• 摩尔折射率: 116.3543 cm^3
• 极化性: 45.323776 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.2
• LOG S: -3.33
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 11