3-[2-(3,5-dimethoxyphenyl)acetyl]-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 834742
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)Cc2cc(cc(c2)OC)OC)CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: COc1cc(cc(c1)OC)CC(=O)N1CCC2(CC1)CCNC(=O)CC2
• InChI: InChI=1S/C20H28N2O4/c1-25-16-11-15(12-17(14-16)26-2)13-19(24)22-9-6-20(7-10-22)4-3-18(23)21-8-5-20/h11-12,14H,3-10,13H2,1-2H3,(H,21,23)
• InChIKey: DFDVDWRQOMWALT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,5-dimethoxyphenyl)acetyl]-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[2-(3,5-dimethoxyphenyl)acetyl]-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(3,5-dimethoxyphenyl)acetyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.468617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8855894
• LogD (pH = 7.4): 0.88558954
• Log P: 0.8855896
• 摩尔折射率: 98.928 cm^3
• 极化性: 38.435204 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.27
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4