3-methoxy-2-({2-methyl-2,8-diazaspiro[4.5]decan-8-yl}methyl)phenol

• ChemBase编号: 569488
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: c1(CN2CCC3(CN(CC3)C)CC2)c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CCC2(CC1)CCN(C2)C)O
• InChI: InChI=1S/C17H26N2O2/c1-18-9-6-17(13-18)7-10-19(11-8-17)12-14-15(20)4-3-5-16(14)21-2/h3-5,20H,6-13H2,1-2H3
• InChIKey: MDVUYXRMDRFDCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-2-({2-methyl-2,8-diazaspiro[4.5]decan-8-yl}methyl)phenol
• IUPAC传统名: 3-methoxy-2-({2-methyl-2,8-diazaspiro[4.5]decan-8-yl}methyl)phenol
• 别名: 3-methoxy-2-[(2-methyl-2,8-diazaspiro[4.5]dec-8-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 8.183374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.650043
• LogD (pH = 7.4): -1.7987225
• Log P: 0.48235166
• 摩尔折射率: 85.9804 cm^3
• 极化性: 33.461384 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 1.84
• LOG S: -1.3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3