9-[(5-tert-butyl-2-hydroxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 444788
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C12(C(=O)NCCN1C)CCN(Cc1cc(C(C)(C)C)ccc1O)CC2
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)Cc1cc(ccc1O)C(C)(C)C
• InChI: InChI=1S/C20H31N3O2/c1-19(2,3)16-5-6-17(24)15(13-16)14-23-10-7-20(8-11-23)18(25)21-9-12-22(20)4/h5-6,13,24H,7-12,14H2,1-4H3,(H,21,25)
• InChIKey: TXAOOKNJQOMCKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-tert-butyl-2-hydroxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[(5-tert-butyl-2-hydroxyphenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-(5-tert-butyl-2-hydroxybenzyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 8.514347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.539686
• LogD (pH = 7.4): 0.18844655
• Log P: 1.1672691
• 摩尔折射率: 101.5729 cm^3
• 极化性: 39.436317 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 1.79
• LOG S: -2.67
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3