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

• ChemBase编号: 457293
• 分子式: C22H25ClN2O4
• 平均质量: 416.8979
• 单一同位素质量: 416.15028497
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(Cl)ccc2)C1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1C[C@@H](C[C@H]1C(=O)OC)NC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C22H25ClN2O4/c1-3-29-20-10-5-4-7-16(20)13-25-14-18(12-19(25)22(27)28-2)24-21(26)15-8-6-9-17(23)11-15/h4-11,18-19H,3,12-14H2,1-2H3,(H,24,26)/t18-,19+/m1/s1
• InChIKey: RXAXQGOINAYLCQ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(3-chlorobenzamido)-1-[(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(3-chlorobenzamido)-1-[(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-[(3-chlorobenzoyl)amino]-1-(2-ethoxybenzyl)-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): 3.154555
• LogD (pH = 7.4): 3.3742352
• Log P: 3.3778968
• 摩尔折射率: 111.847 cm^3
• 极化性: 43.4499 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 4.33
• LOG S: -5.17
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5