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

• ChemBase编号: 675399
• 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)NCc2ccc(C(=O)OC)cc2)CCC1=O
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H30N2O4/c1-35-28(34)25-13-9-22(10-14-25)20-30-26(32)15-17-29(18-16-27(33)31-29)19-21-7-11-24(12-8-21)23-5-3-2-4-6-23/h2-14H,15-20H2,1H3,(H,30,32)(H,31,33)
• InChIKey: VNQRYNUKTCTDSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291534
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.212627
• LogD (pH = 7.4): 4.212627
• Log P: 4.212627
• 摩尔折射率: 135.2173 cm^3
• 极化性: 53.55549 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: -5.11
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 9