(3S,4R)-3-acetamido-N,4-bis(4-methylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 846789
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)Nc2ccc(cc2)C)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)C)NC(=O)C
• InChI: InChI=1S/C21H25N3O2/c1-14-4-8-17(9-5-14)19-12-24(13-20(19)22-16(3)25)21(26)23-18-10-6-15(2)7-11-18/h4-11,19-20H,12-13H2,1-3H3,(H,22,25)(H,23,26)/t19-,20+/m0/s1
• InChIKey: JTMKNCCYYOTJHZ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-acetamido-N,4-bis(4-methylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-3-acetamido-N,4-bis(4-methylphenyl)pyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-3-(acetylamino)-N,4-bis(4-methylphenyl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.77614
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9347978
• LogD (pH = 7.4): 2.9347975
• Log P: 2.9347978
• 摩尔折射率: 103.9451 cm^3
• 极化性: 39.151497 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.25
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3