methyl (2S,4R)-1-[(3-methylthiophen-2-yl)methyl]-4-(2-phenylbenzamido)pyrrolidine-2-carboxylate

• ChemBase编号: 397681
• 分子式: C25H26N2O3S
• 平均质量: 434.55054
• 单一同位素质量: 434.1664137
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(c3ccccc3)cccc2)C1)Cc1c(ccs1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1sccc1C)NC(=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C25H26N2O3S/c1-17-12-13-31-23(17)16-27-15-19(14-22(27)25(29)30-2)26-24(28)21-11-7-6-10-20(21)18-8-4-3-5-9-18/h3-13,19,22H,14-16H2,1-2H3,(H,26,28)/t19-,22+/m1/s1
• InChIKey: LQDJDVVVLDVNPX-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(3-methylthiophen-2-yl)methyl]-4-(2-phenylbenzamido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(3-methylthiophen-2-yl)methyl]-4-(2-phenylbenzamido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-[(2-biphenylylcarbonyl)amino]-1-[(3-methyl-2-thienyl)methyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.546241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7587214
• LogD (pH = 7.4): 4.612731
• Log P: 4.6482434
• 摩尔折射率: 122.8977 cm^3
• 极化性: 48.564842 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.39
• LOG S: -5.74
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6