(3S)-N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 4844
• 分子式: C17H21BrN2O2
• 平均质量: 365.26484
• 单一同位素质量: 364.07863992
• SMILES: C1CC(CCC1)N1C(=O)C[C@@H](C1)C(=O)Nc1cc(Br)ccc1
• Canonical SMILES: O=C([C@H]1CC(=O)N(C1)C1CCCCC1)Nc1cccc(c1)Br
• InChI: InChI=1S/C17H21BrN2O2/c18-13-5-4-6-14(10-13)19-17(22)12-9-16(21)20(11-12)15-7-2-1-3-8-15/h4-6,10,12,15H,1-3,7-9,11H2,(H,19,22)/t12-/m0/s1
• InChIKey: MVPIURCUINFSAB-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: (3S)-N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
• 别名: (3S)-N-(3-BROMOPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE

登记号

• PubChem SID: 160968276; 99443663
• PubChem CID: 1116191

理论计算性质

JChem

• LogD (pH = 7.4): 3.0250435
• Log P: 3.0250437
• 摩尔折射率: 90.1548 cm^3
• 极化性: 34.317703 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
• Acid pKa: 13.694701
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0250435

ALOGPS 2.1

• Log P: 3.63
• LOG S: -3.83
• 溶解度: 5.39e-02 g/l

详细说明

DrugBank - DB07192

Drug information: experimental