{9-[(4-fluorophenyl)methyl]-3-(1,2-oxazole-3-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 398015
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: N1(C(=O)c2nocc2)CC(C2(CC1)CCN(Cc1ccc(F)cc1)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1ccc(cc1)F)C(=O)c1nocc1
• InChI: InChI=1S/C21H26FN3O3/c22-18-3-1-16(2-4-18)13-24-9-6-21(7-10-24)8-11-25(14-17(21)15-26)20(27)19-5-12-28-23-19/h1-5,12,17,26H,6-11,13-15H2
• InChIKey: TVFSVRFIFJVIMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {9-[(4-fluorophenyl)methyl]-3-(1,2-oxazole-3-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {9-[(4-fluorophenyl)methyl]-3-(1,2-oxazole-3-carbonyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: [9-(4-fluorobenzyl)-3-(isoxazol-3-ylcarbonyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3697587
• LogD (pH = 7.4): 0.37385032
• Log P: 1.539196
• 摩尔折射率: 104.8209 cm^3
• 极化性: 39.400078 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.98
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4