4-[4-({7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecan-3-yl}methyl)phenyl]-2-methylbutan-2-ol

• ChemBase编号: 469988
• 分子式: C23H39N3O
• 平均质量: 373.57526
• 单一同位素质量: 373.30931288
• SMILES: C12(N(CCCN(C1)C)C)CCN(CC2)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CN1CCCN(C2(C1)CCN(CC2)Cc1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C23H39N3O/c1-22(2,27)11-10-20-6-8-21(9-7-20)18-26-16-12-23(13-17-26)19-24(3)14-5-15-25(23)4/h6-9,27H,5,10-19H2,1-4H3
• InChIKey: JQSZYWOHHYPOMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9071367
• LogD (pH = 7.4): -0.80771786
• Log P: 2.4353285
• 摩尔折射率: 116.0858 cm^3
• 极化性: 45.338345 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.42
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5