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

• ChemBase编号: 385227
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)N[C@H](C(=O)OC)C(C)C)CCC1=O
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H30N2O4/c1-16(2)22(23(29)30-3)25-20(27)10-12-24(13-11-21(28)26-24)15-17-8-9-18-6-4-5-7-19(18)14-17/h4-9,14,16,22H,10-13,15H2,1-3H3,(H,25,27)(H,26,28)/t22-,24?/m0/s1
• InChIKey: MXLZIUHVJCPWHB-OWJIYDKWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 12.585984
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.907065
• LogD (pH = 7.4): 2.9070625
• Log P: 2.9070652
• 摩尔折射率: 114.2366 cm^3
• 极化性: 46.06173 Å^3
• 极化表面积: 84.5 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 3.57
• LOG S: -3.87
• 极化表面积: 84.5 Å^2