[5-({3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}methyl)-2-ethoxyphenyl]methanol

• ChemBase编号: 581083
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: C12(N(CCCN(C1)Cc1cc(c(cc1)OCC)CO)C)CCN(CC2)C
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C21H35N3O2/c1-4-26-20-7-6-18(14-19(20)16-25)15-24-11-5-10-23(3)21(17-24)8-12-22(2)13-9-21/h6-7,14,25H,4-5,8-13,15-17H2,1-3H3
• InChIKey: RGQGAQCLTOEYDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}methyl)-2-ethoxyphenyl]methanol
• IUPAC传统名: [5-({3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}methyl)-2-ethoxyphenyl]methanol
• 别名: {5-[(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)methyl]-2-ethoxyphenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.67359
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.7948155
• LogD (pH = 7.4): -1.8681499
• Log P: 1.2040837
• 摩尔折射率: 108.8846 cm^3
• 极化性: 42.371643 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.43
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5