methyl (2S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-(2-methoxybenzamido)pyrrolidine-2-carboxylate

• ChemBase编号: 363758
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c(OC)cccc2)C1)Cc1c(ccc(c1)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cc(C)ccc1C)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C23H28N2O4/c1-15-9-10-16(2)17(11-15)13-25-14-18(12-20(25)23(27)29-4)24-22(26)19-7-5-6-8-21(19)28-3/h5-11,18,20H,12-14H2,1-4H3,(H,24,26)/t18-,20-/m0/s1
• InChIKey: SFOOFRVMEQCLPA-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-(2-methoxybenzamido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-(2-methoxybenzamido)pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(2,5-dimethylbenzyl)-4-[(2-methoxybenzoyl)amino]-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.24097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6870916
• LogD (pH = 7.4): 3.4188232
• Log P: 3.4438868
• 摩尔折射率: 112.376 cm^3
• 极化性: 43.254322 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 4.05
• LOG S: -4.52
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5