2-{3,9-diazaspiro[5.5]undecan-3-ylmethyl}-5-methoxyphenol

• ChemBase编号: 455528
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: c1(c(cc(cc1)OC)O)CN1CCC2(CC1)CCNCC2
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C17H26N2O2/c1-21-15-3-2-14(16(20)12-15)13-19-10-6-17(7-11-19)4-8-18-9-5-17/h2-3,12,18,20H,4-11,13H2,1H3
• InChIKey: JIIINAHVHXWSKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,9-diazaspiro[5.5]undecan-3-ylmethyl}-5-methoxyphenol
• IUPAC传统名: 2-{3,9-diazaspiro[5.5]undecan-3-ylmethyl}-5-methoxyphenol
• 别名: 2-(3,9-diazaspiro[5.5]undec-3-ylmethyl)-5-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.27137
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.8054113
• LogD (pH = 7.4): -2.6274974
• Log P: 0.35593215
• 摩尔折射率: 85.4407 cm^3
• 极化性: 33.461136 Å^3
• 极化表面积: 44.73 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: 1.68
• LOG S: -1.17
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 3