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

• ChemBase编号: 792712
• 分子式: C27H28N2O4
• 平均质量: 444.52222
• 单一同位素质量: 444.20490739
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C1)Cc1ccc(cc1)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)O)NC(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H28N2O4/c1-33-27(32)24-16-22(18-29(24)17-19-12-14-23(30)15-13-19)28-26(31)25(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,22,24-25,30H,16-18H2,1H3,(H,28,31)/t22-,24+/m1/s1
• InChIKey: BDBLZXMECBSQSF-VWNXMTODSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.489306
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5296974
• LogD (pH = 7.4): 3.9164565
• Log P: 3.9281056
• 摩尔折射率: 126.5322 cm^3
• 极化性: 49.459827 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 3.64
• LOG S: -4.93
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7