N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 548431
• 分子式: C20H23NO5
• 平均质量: 357.40032
• 单一同位素质量: 357.15762284
• SMILES: C1(C(=O)N(C2CC2)Cc2cc3c(OCO3)cc2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N(C1CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23NO5/c22-18-10-15(20(26-18)7-1-2-8-20)19(23)21(14-4-5-14)11-13-3-6-16-17(9-13)25-12-24-16/h3,6,9,14-15H,1-2,4-5,7-8,10-12H2
• InChIKey: DUDMHQNMCYWYFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 18.201132
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2603543
• LogD (pH = 7.4): 2.2603545
• Log P: 2.2603545
• 摩尔折射率: 91.9031 cm^3
• 极化性: 36.5623 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.2
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4