methyl (2S,4R)-4-[(phenylcarbamoyl)amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylate

• ChemBase编号: 524285
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)Nc2ccccc2)C1)CCCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CCCc1ccccc1)NC(=O)Nc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-28-21(26)20-15-19(24-22(27)23-18-12-6-3-7-13-18)16-25(20)14-8-11-17-9-4-2-5-10-17/h2-7,9-10,12-13,19-20H,8,11,14-16H2,1H3,(H2,23,24,27)/t19-,20+/m1/s1
• InChIKey: SKYKULMZRHPLLA-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[(phenylcarbamoyl)amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[(phenylcarbamoyl)amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-[(anilinocarbonyl)amino]-1-(3-phenylpropyl)-L-prolinate

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.2924476
• LogD (pH = 7.4): 3.306305
• Log P: 3.3614697
• 摩尔折射率: 109.6477 cm^3
• 极化性: 42.156307 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.556175
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 3.89
• LOG S: -5.01
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4