(3S)-N-(3-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 4743
• 分子式: C18H23ClN2O2
• 平均质量: 334.84042
• 单一同位素质量: 334.14480567
• SMILES: C1CC(CCC1)N1C(=O)C[C@@H](C1)C(=O)Nc1cccc(c1C)Cl
• Canonical SMILES: O=C([C@H]1CC(=O)N(C1)C1CCCCC1)Nc1cccc(c1C)Cl
• InChI: InChI=1S/C18H23ClN2O2/c1-12-15(19)8-5-9-16(12)20-18(23)13-10-17(22)21(11-13)14-6-3-2-4-7-14/h5,8-9,13-14H,2-4,6-7,10-11H2,1H3,(H,20,23)/t13-/m0/s1
• InChIKey: NJNMAZNXKKBTPS-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N-(3-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: (3S)-N-(3-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
• 别名: (3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE

登记号

• PubChem SID: 99443561; 160968175
• PubChem CID: 40636608

理论计算性质

JChem

• Acid pKa: 13.808886
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.373757
• LogD (pH = 7.4): 3.3737571
• Log P: 3.3737571
• 摩尔折射率: 92.378 cm^3
• 极化性: 35.17717 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.55
• LOG S: -3.92
• 溶解度: 4.06e-02 g/l

详细说明

DrugBank - DB07090

Drug information: experimental