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

• ChemBase编号: 464123
• 分子式: C24H32N2O6
• 平均质量: 444.52068
• 单一同位素质量: 444.22603675
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(OCO3)cc2)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H32N2O6/c1-2-30-23(29)14-18-5-3-4-12-26(18)22(28)9-11-24(10-8-21(27)25-24)15-17-6-7-19-20(13-17)32-16-31-19/h6-7,13,18H,2-5,8-12,14-16H2,1H3,(H,25,27)
• InChIKey: PWFFJWOMXGABBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.843373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8121915
• LogD (pH = 7.4): 1.8121922
• Log P: 1.8121923
• 摩尔折射率: 116.2207 cm^3
• 极化性: 45.878014 Å^3
• 极化表面积: 94.17 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: 6
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.19
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 7