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

• ChemBase编号: 690506
• 分子式: C22H31FN2O2
• 平均质量: 374.4921432
• 单一同位素质量: 374.23695646
• SMILES: N1(C(=O)C2CCC2)CC(C2(CC1)CCN(Cc1c(F)cccc1)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1ccccc1F)C(=O)C1CCC1
• InChI: InChI=1S/C22H31FN2O2/c23-20-7-2-1-4-18(20)14-24-11-8-22(9-12-24)10-13-25(15-19(22)16-26)21(27)17-5-3-6-17/h1-2,4,7,17,19,26H,3,5-6,8-16H2
• InChIKey: PTFZUGOLKGPPND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.412908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6893355
• LogD (pH = 7.4): 1.0671358
• Log P: 2.1589906
• 摩尔折射率: 105.0806 cm^3
• 极化性: 40.61462 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.59
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4