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

• ChemBase编号: 735031
• 分子式: C26H32N2O4S
• 平均质量: 468.60828
• 单一同位素质量: 468.20827851
• SMILES: N1C(Cc2ccc(c3ccccc3)cc2)(CCC(=O)NC(C(=O)OC)CCSC)CCC1=O
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H32N2O4S/c1-32-25(31)22(14-17-33-2)27-23(29)12-15-26(16-13-24(30)28-26)18-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,22H,12-18H2,1-2H3,(H,27,29)(H,28,30)
• InChIKey: WTRIUKAUYSTXKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.627375
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3287468
• LogD (pH = 7.4): 3.3287446
• Log P: 3.3287468
• 摩尔折射率: 131.0157 cm^3
• 极化性: 52.566128 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.51
• LOG S: -5.1
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 10