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

• ChemBase编号: 622353
• 分子式: C20H28ClN3O2
• 平均质量: 377.90822
• 单一同位素质量: 377.18700483
• SMILES: C1(C(=O)N[C@H]2C[C@H](N(C2)C)C(=O)N(CC)CC)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)C1(CC1)c1ccc(cc1)Cl)CC
• InChI: InChI=1S/C20H28ClN3O2/c1-4-24(5-2)18(25)17-12-16(13-23(17)3)22-19(26)20(10-11-20)14-6-8-15(21)9-7-14/h6-9,16-17H,4-5,10-13H2,1-3H3,(H,22,26)/t16-,17-/m0/s1
• InChIKey: HGRBANPMOSNVDL-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.881692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.793887
• LogD (pH = 7.4): 2.1397028
• Log P: 2.2778583
• 摩尔折射率: 103.691 cm^3
• 极化性: 40.463043 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: 1.7
• LOG S: -3.41
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6