methyl (2S,4R)-4-(4-methylbenzamido)-1-(3-phenylpropyl)pyrrolidine-2-carboxylate

• ChemBase编号: 641735
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(cc2)C)C1)CCCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CCCc1ccccc1)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H28N2O3/c1-17-10-12-19(13-11-17)22(26)24-20-15-21(23(27)28-2)25(16-20)14-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-13,20-21H,6,9,14-16H2,1-2H3,(H,24,26)/t20-,21+/m1/s1
• InChIKey: NMJYNCLQOOCGBQ-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.312864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8119345
• LogD (pH = 7.4): 3.7735462
• Log P: 3.8213665
• 摩尔折射率: 110.2276 cm^3
• 极化性: 42.579586 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.2
• LOG S: -5.35
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7