methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-(2,2-diphenylacetamido)pyrrolidine-2-carboxylate

• ChemBase编号: 335455
• 分子式: C27H27ClN2O3
• 平均质量: 462.96788
• 单一同位素质量: 462.17102041
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C1)Cc1cc(Cl)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NC(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H27ClN2O3/c1-33-27(32)24-16-23(18-30(24)17-19-9-8-14-22(28)15-19)29-26(31)25(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,23-25H,16-18H2,1H3,(H,29,31)/t23-,24+/m1/s1
• InChIKey: OFUJYFJTLDBLAA-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-(2,2-diphenylacetamido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-(2,2-diphenylacetamido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(3-chlorobenzyl)-4-[(diphenylacetyl)amino]-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.794831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6635113
• LogD (pH = 7.4): 4.8330626
• Log P: 4.835716
• 摩尔折射率: 129.3561 cm^3
• 极化性: 50.715385 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: 5.02
• LOG S: -5.5
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7