(2S)-2-(3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanamido)-3-phenylpropanamide

• ChemBase编号: 434141
• 分子式: C28H31N3O4
• 平均质量: 473.56344
• 单一同位素质量: 473.23145649
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)N[C@H](C(=O)N)Cc2ccccc2)CCC1=O
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)N[C@H](C(=O)N)Cc2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C28H31N3O4/c1-35-24-12-11-20(21-9-5-6-10-22(21)24)18-28(16-14-26(33)31-28)15-13-25(32)30-23(27(29)34)17-19-7-3-2-4-8-19/h2-12,23H,13-18H2,1H3,(H2,29,34)(H,30,32)(H,31,33)/t23-,28?/m0/s1
• InChIKey: ABMYPAUUMYZHBY-UHFKCPIBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanamido)-3-phenylpropanamide
• IUPAC传统名: (2S)-2-(3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}propanamido)-3-phenylpropanamide
• 别名: N-(3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}propanoyl)-L-phenylalaninamide

理论计算性质

JChem

• Acid pKa: 12.656283
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5653882
• LogD (pH = 7.4): 2.565386
• Log P: 2.5653882
• 摩尔折射率: 133.3763 cm^3
• 极化性: 53.099003 Å^3
• 极化表面积: 110.52 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: 3
• Log P: 2.64
• LOG S: -2.44
• 极化表面积: 110.52 Å^2
• 可自由旋转的化学键: 9