9-[(4-fluorophenyl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 548195
• 分子式: C22H31FN2O2
• 平均质量: 374.4921432
• 单一同位素质量: 374.23695646
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(F)cc1)CC2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)Cc2ccc(cc2)F)CCC1=O
• InChI: InChI=1S/C22H31FN2O2/c23-18-3-1-17(2-4-18)15-24-13-11-22(12-14-24)10-9-21(27)25(16-22)19-5-7-20(26)8-6-19/h1-4,19-20,26H,5-16H2/t19-,20-
• InChIKey: YGOHAECEUPQFPV-MXVIHJGJSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-fluorophenyl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-fluorophenyl)methyl]-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4-fluorobenzyl)-2-(trans-4-hydroxycyclohexyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.256542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.47969028
• LogD (pH = 7.4): 1.279216
• Log P: 2.35444
• 摩尔折射率: 104.6629 cm^3
• 极化性: 40.61477 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.95
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3