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

• ChemBase编号: 741292
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: C(=O)(N1CC2(N(CCC1)C)CCN(CC2)C)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C22H36N4O/c1-18-9-6-7-10-19(18)20(23(2)3)21(27)26-14-8-13-25(5)22(17-26)11-15-24(4)16-12-22/h6-7,9-10,20H,8,11-17H2,1-5H3
• InChIKey: FXDJXMSBVAJQHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-(dimethylamino)-2-(2-methylphenyl)ethan-1-one
• IUPAC传统名: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-2-(dimethylamino)-2-(2-methylphenyl)ethanone
• 别名: 2-(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)-N,N-dimethyl-1-(2-methylphenyl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.640975
• LogD (pH = 7.4): -0.5698836
• Log P: 1.6160673
• 摩尔折射率: 113.3436 cm^3
• 极化性: 44.06328 Å^3
• 极化表面积: 30.03 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: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.87
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3