1-(furan-2-yl)-2-{3-oxo-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-9-yl}ethane-1,2-dione

• ChemBase编号: 702471
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: C(=O)(C(=O)N1CCC2(CN(C(=O)CC2)[C@H]2CC[C@@H](CC2)O)CC1)c1occc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)C(=O)C(=O)c2ccco2)CCC1=O
• InChI: InChI=1S/C21H28N2O5/c24-16-5-3-15(4-6-16)23-14-21(8-7-18(23)25)9-11-22(12-10-21)20(27)19(26)17-2-1-13-28-17/h1-2,13,15-16,24H,3-12,14H2/t15-,16-
• InChIKey: ZFHBBNXWWMORRS-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-yl)-2-{3-oxo-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-9-yl}ethane-1,2-dione
• IUPAC传统名: 1-(furan-2-yl)-2-{3-oxo-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-9-yl}ethane-1,2-dione
• 别名: 9-[2-furyl(oxo)acetyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48823825
• LogD (pH = 7.4): 0.48823896
• Log P: 0.488239
• 摩尔折射率: 102.108 cm^3
• 极化性: 39.478687 Å^3
• 极化表面积: 91.06 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: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -3.09
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 3