2-chloro-4-({1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}methyl)-6-ethoxyphenol

• ChemBase编号: 596297
• 分子式: C19H30ClN3O2
• 平均质量: 367.9134
• 单一同位素质量: 367.2026549
• SMILES: C12(N(CCN(C1)Cc1cc(c(c(c1)OCC)O)Cl)C)CCN(CC2)C
• Canonical SMILES: CCOc1cc(CN2CCN(C3(C2)CCN(CC3)C)C)cc(c1O)Cl
• InChI: InChI=1S/C19H30ClN3O2/c1-4-25-17-12-15(11-16(20)18(17)24)13-23-10-9-22(3)19(14-23)5-7-21(2)8-6-19/h11-12,24H,4-10,13-14H2,1-3H3
• InChIKey: PJDJZVCBVUWTOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}methyl)-6-ethoxyphenol
• IUPAC传统名: 2-chloro-4-({1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}methyl)-6-ethoxyphenol
• 别名: 2-chloro-4-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)methyl]-6-ethoxyphenol

理论计算性质

JChem

• Acid pKa: 8.509533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2753823
• LogD (pH = 7.4): -0.34029788
• Log P: 0.9848433
• 摩尔折射率: 103.989 cm^3
• 极化性: 40.554825 Å^3
• 极化表面积: 39.18 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: 1
• Log P: 2.16
• LOG S: -2.72
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 4