[9-(3-fluorobenzoyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase编号: 626041
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: C(=O)(N1CCC2(C(CNCC2)CO)CC1)c1cc(F)ccc1
• Canonical SMILES: OCC1CNCCC21CCN(CC2)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C17H23FN2O2/c18-15-3-1-2-13(10-15)16(22)20-8-5-17(6-9-20)4-7-19-11-14(17)12-21/h1-3,10,14,19,21H,4-9,11-12H2
• InChIKey: HIGGAPWWNAGGGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [9-(3-fluorobenzoyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC传统名: [9-(3-fluorobenzoyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• 别名: [9-(3-fluorobenzoyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.414202
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5360086
• LogD (pH = 7.4): -1.8092382
• Log P: 0.68127924
• 摩尔折射率: 83.8436 cm^3
• 极化性: 31.940723 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 0.1
• LOG S: -2.83
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2