N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-[(cyclopropylmethyl)sulfanyl]acetamide

• ChemBase编号: 654069
• 分子式: C18H23ClN2O2S
• 平均质量: 366.90542
• 单一同位素质量: 366.11687667
• SMILES: N1(C(=O)CC(C1)NC(=O)CSCC1CC1)CCc1cc(Cl)ccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCc1cccc(c1)Cl)CSCC1CC1
• InChI: InChI=1S/C18H23ClN2O2S/c19-15-3-1-2-13(8-15)6-7-21-10-16(9-18(21)23)20-17(22)12-24-11-14-4-5-14/h1-3,8,14,16H,4-7,9-12H2,(H,20,22)
• InChIKey: IVPLZCAOYRNMLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-[(cyclopropylmethyl)sulfanyl]acetamide
• IUPAC传统名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-[(cyclopropylmethyl)sulfanyl]acetamide
• 别名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-[(cyclopropylmethyl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.740227
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3445883
• LogD (pH = 7.4): 2.3445883
• Log P: 2.3445883
• 摩尔折射率: 98.1072 cm^3
• 极化性: 38.32957 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.02
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8