(2S,4S)-4-[2-(4-chlorophenyl)acetamido]-N-(furan-3-ylmethyl)-N,1-dimethylpyrrolidine-2-carboxamide

• ChemBase编号: 625212
• 分子式: C20H24ClN3O3
• 平均质量: 389.87586
• 单一同位素质量: 389.15061932
• SMILES: C(=O)([C@H]1N(C[C@H](C1)NC(=O)Cc1ccc(Cl)cc1)C)N(Cc1cocc1)C
• Canonical SMILES: O=C(Cc1ccc(cc1)Cl)N[C@@H]1CN([C@@H](C1)C(=O)N(Cc1cocc1)C)C
• InChI: InChI=1S/C20H24ClN3O3/c1-23-12-17(22-19(25)9-14-3-5-16(21)6-4-14)10-18(23)20(26)24(2)11-15-7-8-27-13-15/h3-8,13,17-18H,9-12H2,1-2H3,(H,22,25)/t17-,18-/m0/s1
• InChIKey: WNUKBVMPCDGEOV-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[2-(4-chlorophenyl)acetamido]-N-(furan-3-ylmethyl)-N,1-dimethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[2-(4-chlorophenyl)acetamido]-N-(furan-3-ylmethyl)-N,1-dimethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-{[(4-chlorophenyl)acetyl]amino}-N-(3-furylmethyl)-N,1-dimethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.53368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52085215
• LogD (pH = 7.4): 1.7056872
• Log P: 1.7936864
• 摩尔折射率: 104.0465 cm^3
• 极化性: 40.302418 Å^3
• 极化表面积: 65.79 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: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.1
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6