2-(4-chlorophenyl)-1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-3-methylbutan-1-one

• ChemBase编号: 588714
• 分子式: C21H32ClN3O
• 平均质量: 377.95128
• 单一同位素质量: 377.22339034
• SMILES: C(=O)(N1CCC2(N(CCN(C2)C)C)CC1)C(c1ccc(cc1)Cl)C(C)C
• Canonical SMILES: CC(C(C(=O)N1CCC2(CC1)CN(C)CCN2C)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C21H32ClN3O/c1-16(2)19(17-5-7-18(22)8-6-17)20(26)25-11-9-21(10-12-25)15-23(3)13-14-24(21)4/h5-8,16,19H,9-15H2,1-4H3
• InChIKey: OLOYTTFDOHQRBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-3-methylbutan-1-one
• IUPAC传统名: 2-(4-chlorophenyl)-1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-3-methylbutan-1-one
• 别名: 9-[2-(4-chlorophenyl)-3-methylbutanoyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.26955912
• LogD (pH = 7.4): 1.3334835
• Log P: 2.9277167
• 摩尔折射率: 108.9009 cm^3
• 极化性: 42.61441 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.76
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3