(2S,4R)-4-[2-(4-chlorophenyl)acetamido]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 834664
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: [C@@H]1(N(C[C@@H](C1)NC(=O)Cc1ccc(Cl)cc1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)Cc1ccc(cc1)Cl)CC
• InChI: InChI=1S/C18H26ClN3O2/c1-4-22(5-2)18(24)16-11-15(12-21(16)3)20-17(23)10-13-6-8-14(19)9-7-13/h6-9,15-16H,4-5,10-12H2,1-3H3,(H,20,23)/t15-,16+/m1/s1
• InChIKey: FMSNXBSQNZIMNZ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[2-(4-chlorophenyl)acetamido]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[2-(4-chlorophenyl)acetamido]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-{[(4-chlorophenyl)acetyl]amino}-N,N-diethyl-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.984909
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.03951873
• LogD (pH = 7.4): 1.4670094
• Log P: 1.6425836
• 摩尔折射率: 96.4177 cm^3
• 极化性: 37.511044 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.88
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6