methyl 4-({3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamido}methyl)benzoate

• ChemBase编号: 400180
• 分子式: C27H28N2O4
• 平均质量: 444.52222
• 单一同位素质量: 444.20490739
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)NCc2ccc(C(=O)OC)cc2)CCC1=O
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H28N2O4/c1-33-26(32)22-10-6-19(7-11-22)18-28-24(30)12-14-27(15-13-25(31)29-27)17-20-8-9-21-4-2-3-5-23(21)16-20/h2-11,16H,12-15,17-18H2,1H3,(H,28,30)(H,29,31)
• InChIKey: YQVZNCPHPXECHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamido}methyl)benzoate
• IUPAC传统名: methyl 4-({3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamido}methyl)benzoate
• 别名: methyl 4-[({3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanoyl}amino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 14.28175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5548782
• LogD (pH = 7.4): 3.5548782
• Log P: 3.5548782
• 摩尔折射率: 126.5313 cm^3
• 极化性: 50.10564 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.75
• LOG S: -4.53
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8