methyl (2S)-2-(3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamido)-2-phenylacetate

• ChemBase编号: 529010
• 分子式: C29H30N2O4
• 平均质量: 470.5595
• 单一同位素质量: 470.22055745
• SMILES: N1C(Cc2ccc(c3ccccc3)cc2)(CCC(=O)N[C@H](C(=O)OC)c2ccccc2)CCC1=O
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H30N2O4/c1-35-28(34)27(24-10-6-3-7-11-24)30-25(32)16-18-29(19-17-26(33)31-29)20-21-12-14-23(15-13-21)22-8-4-2-5-9-22/h2-15,27H,16-20H2,1H3,(H,30,32)(H,31,33)/t27-,29?/m0/s1
• InChIKey: VUEGXCDCXZIARZ-BVOOQYFDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-(3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamido)-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-(3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamido)-2-phenylacetate
• 别名: methyl (2S)-({3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]propanoyl}amino)(phenyl)acetate

理论计算性质

JChem

• Acid pKa: 12.236907
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0449834
• LogD (pH = 7.4): 4.044978
• Log P: 4.044984
• 摩尔折射率: 133.791 cm^3
• 极化性: 53.584766 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.47
• LOG S: -5.49
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 9