2-(3,4-dimethoxyphenyl)-1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}ethan-1-one

• ChemBase编号: 683918
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C12(N(CCCN(C(=O)Cc3cc(c(cc3)OC)OC)C1)C)CCN(CC2)C
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C21H33N3O3/c1-22-12-8-21(9-13-22)16-24(11-5-10-23(21)2)20(25)15-17-6-7-18(26-3)19(14-17)27-4/h6-7,14H,5,8-13,15-16H2,1-4H3
• InChIKey: GTGIIUDSFHGZSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}ethan-1-one
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}ethanone
• 别名: 11-[(3,4-dimethoxyphenyl)acetyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8819287
• LogD (pH = 7.4): -1.2388674
• Log P: 0.79371524
• 摩尔折射率: 108.1638 cm^3
• 极化性: 42.10603 Å^3
• 极化表面积: 45.25 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: 2.41
• LOG S: -4.0
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4