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

• ChemBase编号: 865575
• 分子式: C19H27Cl2N3O
• 平均质量: 384.34318
• 单一同位素质量: 383.15311786
• SMILES: C12(N(CCCN(C(=O)Cc3cc(c(cc3)Cl)Cl)C1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C19H27Cl2N3O/c1-22-10-6-19(7-11-22)14-24(9-3-8-23(19)2)18(25)13-15-4-5-16(20)17(21)12-15/h4-5,12H,3,6-11,13-14H2,1-2H3
• InChIKey: WDFFGJDHHNGQBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3508303
• LogD (pH = 7.4): 0.29475656
• Log P: 2.317147
• 摩尔折射率: 104.847 cm^3
• 极化性: 40.836716 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.73
• LOG S: -5.19
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2