4-methoxy-2-{3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl}phenol

• ChemBase编号: 680816
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: c1(C(=O)N2CCC3(CCN(CC3)C)CCC2)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCCC2(CC1)CCN(CC2)C)O
• InChI: InChI=1S/C19H28N2O3/c1-20-11-7-19(8-12-20)6-3-10-21(13-9-19)18(23)16-14-15(24-2)4-5-17(16)22/h4-5,14,22H,3,6-13H2,1-2H3
• InChIKey: QDSWOOSKIARFMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-{3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl}phenol
• IUPAC传统名: 4-methoxy-2-{3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl}phenol
• 别名: 4-methoxy-2-[(3-methyl-3,9-diazaspiro[5.6]dodec-9-yl)carbonyl]phenol

理论计算性质

JChem

• Acid pKa: 8.589621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.836114
• LogD (pH = 7.4): 0.2916162
• Log P: 1.3151677
• 摩尔折射率: 95.6655 cm^3
• 极化性: 36.60987 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.18
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2