2-(2H-1,3-benzodioxol-5-yloxy)-1-{3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl}ethan-1-one

• ChemBase编号: 350450
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)COc2cc3c(OCO3)cc2)CCC2(CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC2(CC1)CCCN(CC2)C(=O)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H28N2O4/c1-21-10-6-20(7-11-21)5-2-9-22(12-8-20)19(23)14-24-16-3-4-17-18(13-16)26-15-25-17/h3-4,13H,2,5-12,14-15H2,1H3
• InChIKey: WADATVPQURUNTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-{3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl}ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-{3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl}ethanone
• 别名: 9-[(1,3-benzodioxol-5-yloxy)acetyl]-3-methyl-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 16.586445
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7780406
• LogD (pH = 7.4): -0.8719215
• Log P: 1.6823056
• 摩尔折射率: 98.2799 cm^3
• 极化性: 38.69653 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.98
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3