N-[2-(3-chlorophenyl)ethyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 395202
• 分子式: C18H23ClN2O2
• 平均质量: 334.84042
• 单一同位素质量: 334.14480567
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1cc(Cl)ccc1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C18H23ClN2O2/c19-15-5-3-4-13(10-15)8-9-20-18(23)14-11-17(22)21(12-14)16-6-1-2-7-16/h3-5,10,14,16H,1-2,6-9,11-12H2,(H,20,23)
• InChIKey: XAOAOIOVUVFMNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.411333
• Log P: 2.411333
• 摩尔折射率: 90.545 cm^3
• 极化性: 35.26117 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.032181
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4113328

Provided by Chembridge

• Log P: 2.44
• LOG S: -3.73
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1