(2S)-N-[(3-chlorophenyl)methyl]-1-(4-methylpentanoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 4523
• 分子式: C18H25ClN2O2
• 平均质量: 336.8563
• 单一同位素质量: 336.16045573
• SMILES: C(C(C)C)CC(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: CC(CCC(=O)N1CCC[C@H]1C(=O)NCc1cccc(c1)Cl)C
• InChI: InChI=1S/C18H25ClN2O2/c1-13(2)8-9-17(22)21-10-4-7-16(21)18(23)20-12-14-5-3-6-15(19)11-14/h3,5-6,11,13,16H,4,7-10,12H2,1-2H3,(H,20,23)/t16-/m0/s1
• InChIKey: PQUULPKGCNPPBX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(3-chlorophenyl)methyl]-1-(4-methylpentanoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[(3-chlorophenyl)methyl]-1-(4-methylpentanoyl)pyrrolidine-2-carboxamide
• 别名: N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide

登记号

• PubChem SID: 99443339; 160967955
• PubChem CID: 42615253

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1347432
• LogD (pH = 7.4): 3.1347444
• Log P: 3.1347444
• 摩尔折射率: 92.144 cm^3
• 极化性: 35.98199 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.721799

ALOGPS 2.1

• Log P: 2.9
• LOG S: -4.21
• 溶解度: 2.08e-02 g/l

详细说明

DrugBank - DB06868

Drug information: experimental