methyl (2S)-2-{3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamido}-3-phenylpropanoate

• ChemBase编号: 414537
• 分子式: C28H30N2O4
• 平均质量: 458.5488
• 单一同位素质量: 458.22055745
• SMILES: N1C(Cc2cc3c(cc2)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)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H30N2O4/c1-34-27(33)24(18-20-7-3-2-4-8-20)29-25(31)13-15-28(16-14-26(32)30-28)19-21-11-12-22-9-5-6-10-23(22)17-21/h2-12,17,24H,13-16,18-19H2,1H3,(H,29,31)(H,30,32)/t24-,28?/m0/s1
• InChIKey: VKJFMYVAMIFNPQ-ZZDYIDRTSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamido}-3-phenylpropanoate
• IUPAC传统名: methyl (2S)-2-{3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamido}-3-phenylpropanoate
• 别名: methyl N-{3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanoyl}-L-phenylalaninate

理论计算性质

JChem

• Acid pKa: 12.527086
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6758962
• LogD (pH = 7.4): 3.6758933
• Log P: 3.6758962
• 摩尔折射率: 129.86 cm^3
• 极化性: 51.98275 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: 4.06
• LOG S: -5.01
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 9