methyl (2S,4S)-4-(3-chlorobenzamido)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 324687
• 分子式: C21H23ClN2O4
• 平均质量: 402.87132
• 单一同位素质量: 402.13463491
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2cc(Cl)ccc2)C1)Cc1c(OC)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1OC)NC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H23ClN2O4/c1-27-19-9-4-3-6-15(19)12-24-13-17(11-18(24)21(26)28-2)23-20(25)14-7-5-8-16(22)10-14/h3-10,17-18H,11-13H2,1-2H3,(H,23,25)/t17-,18-/m0/s1
• InChIKey: OBWYAFPPDRHKMK-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(3-chlorobenzamido)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(3-chlorobenzamido)-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-[(3-chlorobenzoyl)amino]-1-(2-methoxybenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.650876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7768672
• LogD (pH = 7.4): 3.0169806
• Log P: 3.0210888
• 摩尔折射率: 107.0984 cm^3
• 极化性: 41.613827 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: 3.81
• LOG S: -4.57
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5