3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}propanamide

• ChemBase编号: 369513
• 分子式: C20H25ClN4O2S
• 平均质量: 420.9561
• 单一同位素质量: 420.13867474
• SMILES: c1(n(ccn1)C)SCCNC(=O)CCC1(NC(=O)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl)NCCSc1nccn1C
• InChI: InChI=1S/C20H25ClN4O2S/c1-25-12-10-23-19(25)28-13-11-22-17(26)6-8-20(9-7-18(27)24-20)14-15-2-4-16(21)5-3-15/h2-5,10,12H,6-9,11,13-14H2,1H3,(H,22,26)(H,24,27)
• InChIKey: SYBDOUAHIMPUNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}propanamide
• IUPAC传统名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}propanamide
• 别名: 3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.359885
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.223564
• LogD (pH = 7.4): 2.398318
• Log P: 2.4012048
• 摩尔折射率: 112.6239 cm^3
• 极化性: 43.557087 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.07
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 9