N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 749622
• 分子式: C19H25ClN2O2S
• 平均质量: 380.932
• 单一同位素质量: 380.13252673
• SMILES: N1(C(=O)CC(C1)C(=O)NCCSCc1cc(Cl)ccc1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCSCc1cccc(c1)Cl
• InChI: InChI=1S/C19H25ClN2O2S/c20-16-5-3-4-14(10-16)13-25-9-8-21-19(24)15-11-18(23)22(12-15)17-6-1-2-7-17/h3-5,10,15,17H,1-2,6-9,11-13H2,(H,21,24)
• InChIKey: XIHJAUHGDRPRJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-{2-[(3-chlorobenzyl)thio]ethyl}-1-cyclopentyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.038965
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8112628
• LogD (pH = 7.4): 2.811263
• Log P: 2.811263
• 摩尔折射率: 102.9651 cm^3
• 极化性: 40.164383 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.04
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7