4-methoxy-2-{8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl}phenol

• ChemBase编号: 753213
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(c1c(ccc(c1)OC)O)N1CC2(CC1)CCN(CC2)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCC2(C1)CCN(CC2)C)O
• InChI: InChI=1S/C17H24N2O3/c1-18-8-5-17(6-9-18)7-10-19(12-17)16(21)14-11-13(22-2)3-4-15(14)20/h3-4,11,20H,5-10,12H2,1-2H3
• InChIKey: XOXORMLZJWYZEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-{8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl}phenol
• IUPAC传统名: 4-methoxy-2-{8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl}phenol
• 别名: 4-methoxy-2-[(8-methyl-2,8-diazaspiro[4.5]dec-2-yl)carbonyl]phenol

理论计算性质

JChem

• Acid pKa: 8.502732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4012406
• LogD (pH = 7.4): 0.11241452
• Log P: 0.982184
• 摩尔折射率: 86.3095 cm^3
• 极化性: 32.93108 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: 1.03
• LOG S: -1.72
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2