5-{3,9-diazaspiro[5.5]undecane-3-carbonyl}-2-methylphenol

• ChemBase编号: 416076
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C(=O)(N1CCC2(CC1)CCNCC2)c1cc(c(cc1)C)O
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C17H24N2O2/c1-13-2-3-14(12-15(13)20)16(21)19-10-6-17(7-11-19)4-8-18-9-5-17/h2-3,12,18,20H,4-11H2,1H3
• InChIKey: ZTPVXADRGOXKCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3,9-diazaspiro[5.5]undecane-3-carbonyl}-2-methylphenol
• IUPAC传统名: 5-{3,9-diazaspiro[5.5]undecane-3-carbonyl}-2-methylphenol
• 别名: 5-(3,9-diazaspiro[5.5]undec-3-ylcarbonyl)-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.166925
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4422543
• LogD (pH = 7.4): -0.7728025
• Log P: 0.71368825
• 摩尔折射率: 84.3478 cm^3
• 极化性: 32.170433 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.17
• LOG S: -1.72
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1