9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 424232
• 分子式: C19H30ClN3O2
• 平均质量: 367.9134
• 单一同位素质量: 367.2026549
• SMILES: C12(N(CCN(C1)C)C)CCN(Cc1c(c(c(cc1)OC)OC)Cl)CC2
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C19H30ClN3O2/c1-21-11-12-22(2)19(14-21)7-9-23(10-8-19)13-15-5-6-16(24-3)18(25-4)17(15)20/h5-6H,7-14H2,1-4H3
• InChIKey: OBBNQPHWKVHATL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-(2-chloro-3,4-dimethoxybenzyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.9078748
• LogD (pH = 7.4): -0.72576296
• Log P: 2.0010393
• 摩尔折射率: 103.7227 cm^3
• 极化性: 40.630733 Å^3
• 极化表面积: 28.18 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: 2.29
• LOG S: -2.83
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 4