(2S,4S)-4-acetamido-N-ethyl-1-{[3-(2-methylphenyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 696575
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)C)Cc1cc(c2c(C)cccc2)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)c1ccccc1C)NC(=O)C
• InChI: InChI=1S/C23H29N3O2/c1-4-24-23(28)22-13-20(25-17(3)27)15-26(22)14-18-9-7-10-19(12-18)21-11-6-5-8-16(21)2/h5-12,20,22H,4,13-15H2,1-3H3,(H,24,28)(H,25,27)/t20-,22-/m0/s1
• InChIKey: KCZCMDZFSRRFEM-UNMCSNQZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-acetamido-N-ethyl-1-{[3-(2-methylphenyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-acetamido-N-ethyl-1-{[3-(2-methylphenyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-(acetylamino)-N-ethyl-1-[(2'-methylbiphenyl-3-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.368186
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.822598
• LogD (pH = 7.4): 2.3026342
• Log P: 2.508835
• 摩尔折射率: 112.0357 cm^3
• 极化性: 44.69594 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.08
• LOG S: -3.74
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6