4-tert-butyl-2-({3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}methyl)phenol

• ChemBase编号: 624518
• 分子式: C22H37N3O
• 平均质量: 359.54868
• 单一同位素质量: 359.29366282
• SMILES: C12(N(CCCN(Cc3cc(C(C)(C)C)ccc3O)C1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)Cc1cc(ccc1O)C(C)(C)C
• InChI: InChI=1S/C22H37N3O/c1-21(2,3)19-7-8-20(26)18(15-19)16-25-12-6-11-24(5)22(17-25)9-13-23(4)14-10-22/h7-8,15,26H,6,9-14,16-17H2,1-5H3
• InChIKey: QSHRBFCJLUSECC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-tert-butyl-2-({3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}methyl)phenol
• IUPAC传统名: 4-tert-butyl-2-({3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}methyl)phenol
• 别名: 4-tert-butyl-2-[(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 8.52814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9126976
• LogD (pH = 7.4): -1.6428022
• Log P: 1.5144701
• 摩尔折射率: 111.5037 cm^3
• 极化性: 43.474224 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: 3.57
• LOG S: -3.28
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 3