9-(3-fluoro-4-hydroxybenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 696092
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)C)CC1)c1cc(c(cc1)O)F
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)C(=O)c1ccc(c(c1)F)O
• InChI: InChI=1S/C17H21FN2O3/c1-19-11-17(5-4-15(19)22)6-8-20(9-7-17)16(23)12-2-3-14(21)13(18)10-12/h2-3,10,21H,4-9,11H2,1H3
• InChIKey: WQGCZZIPEGGFAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-fluoro-4-hydroxybenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-fluoro-4-hydroxybenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-fluoro-4-hydroxybenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 7.44148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99001753
• LogD (pH = 7.4): 0.7173636
• Log P: 0.9949182
• 摩尔折射率: 84.2892 cm^3
• 极化性: 31.667856 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 0.7
• LOG S: -1.55
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 1