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

• ChemBase编号: 330114
• 分子式: C29H32N2O5
• 平均质量: 488.57478
• 单一同位素质量: 488.23112213
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)N[C@H](C(=O)OC)Cc2ccccc2)CCC1=O
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)CCC1(CCC(=O)N1)Cc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C29H32N2O5/c1-35-25-13-12-21(22-10-6-7-11-23(22)25)19-29(17-15-27(33)31-29)16-14-26(32)30-24(28(34)36-2)18-20-8-4-3-5-9-20/h3-13,24H,14-19H2,1-2H3,(H,30,32)(H,31,33)/t24-,29?/m0/s1
• InChIKey: QQYSZTXLUPDPDF-CTLOQAHHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3988085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5182247
• LogD (pH = 7.4): 3.5182211
• Log P: 3.518225
• 摩尔折射率: 136.3232 cm^3
• 极化性: 54.494724 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.98
• LOG S: -4.63
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 9