2-tert-butyl-6-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)phenol

• ChemBase编号: 383912
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: C12(N(CCN(C1)C)C)CCN(Cc1c(c(C(C)(C)C)ccc1)O)CC2
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)Cc1cccc(c1O)C(C)(C)C)C
• InChI: InChI=1S/C21H35N3O/c1-20(2,3)18-8-6-7-17(19(18)25)15-24-11-9-21(10-12-24)16-22(4)13-14-23(21)5/h6-8,25H,9-16H2,1-5H3
• InChIKey: ORRYERRPPUXQRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.704272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7404225
• LogD (pH = 7.4): -1.0532278
• Log P: 1.9240006
• 摩尔折射率: 106.6383 cm^3
• 极化性: 41.629936 Å^3
• 极化表面积: 29.95 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: 1
• Log P: 2.72
• LOG S: -2.45
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 3