5-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}-2-methoxyphenol

• ChemBase编号: 864461
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C12(N(CCN(C2)C)C)CCN(C(=O)c2cc(c(cc2)OC)O)CC1
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C18H27N3O3/c1-19-10-11-20(2)18(13-19)6-8-21(9-7-18)17(23)14-4-5-16(24-3)15(22)12-14/h4-5,12,22H,6-11,13H2,1-3H3
• InChIKey: GEUQDXKSXSDRNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}-2-methoxyphenol
• IUPAC传统名: 5-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl}-2-methoxyphenol
• 别名: 5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)carbonyl]-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.451487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5807223
• LogD (pH = 7.4): -0.9755373
• Log P: 0.13916457
• 摩尔折射率: 94.7647 cm^3
• 极化性: 36.298187 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.99
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 2