9-(5-chloro-2-methoxybenzoyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 841403
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: c1(C(=O)N2CCC3(N(CCN(C3)C)C)CC2)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCC2(CC1)CN(C)CCN2C)Cl
• InChI: InChI=1S/C18H26ClN3O2/c1-20-10-11-21(2)18(13-20)6-8-22(9-7-18)17(23)15-12-14(19)4-5-16(15)24-3/h4-5,12H,6-11,13H2,1-3H3
• InChIKey: VVLZZBHDJLKLHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-chloro-2-methoxybenzoyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-(5-chloro-2-methoxybenzoyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-(5-chloro-2-methoxybenzoyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6693647
• LogD (pH = 7.4): -0.055820156
• Log P: 1.5153061
• 摩尔折射率: 97.5886 cm^3
• 极化性: 37.559013 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.15
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 2