ethyl 2-(1-{3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}piperidin-2-yl)acetate

• ChemBase编号: 453055
• 分子式: C27H34N2O4
• 平均质量: 450.56986
• 单一同位素质量: 450.25185758
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(cc2)cccc3)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H34N2O4/c1-2-33-26(32)18-23-9-5-6-16-29(23)25(31)13-15-27(14-12-24(30)28-27)19-20-10-11-21-7-3-4-8-22(21)17-20/h3-4,7-8,10-11,17,23H,2,5-6,9,12-16,18-19H2,1H3,(H,28,30)
• InChIKey: MWOMXASUZDGXBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}piperidin-2-yl)acetate
• IUPAC传统名: ethyl 2-(1-{3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}piperidin-2-yl)acetate
• 别名: ethyl (1-{3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanoyl}-2-piperidinyl)acetate

理论计算性质

JChem

• Acid pKa: 14.340202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1784348
• LogD (pH = 7.4): 3.1784356
• Log P: 3.1784356
• 摩尔折射率: 126.904 cm^3
• 极化性: 50.85974 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 4.19
• LOG S: -4.95
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7