methyl (2S,4R)-4-(4-phenylbenzamido)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate

• ChemBase编号: 325463
• 分子式: C24H24N2O3S
• 平均质量: 420.52396
• 单一同位素质量: 420.15076364
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(cc2)c2ccccc2)C1)Cc1sccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccs1)NC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H24N2O3S/c1-29-24(28)22-14-20(15-26(22)16-21-8-5-13-30-21)25-23(27)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h2-13,20,22H,14-16H2,1H3,(H,25,27)/t20-,22+/m1/s1
• InChIKey: OGYFWGBQXBVLLU-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(4-phenylbenzamido)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(4-phenylbenzamido)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-[(4-biphenylylcarbonyl)amino]-1-(2-thienylmethyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.992604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6344166
• LogD (pH = 7.4): 4.1231346
• Log P: 4.134822
• 摩尔折射率: 117.8565 cm^3
• 极化性: 46.802452 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: 4.51
• LOG S: -5.7
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6