(2S,4R)-1-methyl-4-[2-(4-phenylphenyl)acetamido]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 525419
• 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)NC(C)C)C[C@H](C1)NC(=O)Cc1ccc(c2ccccc2)cc1)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C)NC(=O)Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C23H29N3O2/c1-16(2)24-23(28)21-14-20(15-26(21)3)25-22(27)13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20-21H,13-15H2,1-3H3,(H,24,28)(H,25,27)/t20-,21+/m1/s1
• InChIKey: JGUXYHRCXDVTGY-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-methyl-4-[2-(4-phenylphenyl)acetamido]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-isopropyl-1-methyl-4-[2-(4-phenylphenyl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(biphenyl-4-ylacetyl)amino]-N-isopropyl-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.269544
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1055956
• LogD (pH = 7.4): 2.4018784
• Log P: 2.5218554
• 摩尔折射率: 111.5226 cm^3
• 极化性: 44.776775 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: 1.98
• LOG S: -3.66
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6