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

• ChemBase编号: 755074
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(cc1)O)CC2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)C(=O)c2ccc(cc2)O)CCC1=O
• InChI: InChI=1S/C22H30N2O4/c25-18-5-1-16(2-6-18)21(28)23-13-11-22(12-14-23)10-9-20(27)24(15-22)17-3-7-19(26)8-4-17/h1-2,5-6,17,19,25-26H,3-4,7-15H2/t17-,19-
• InChIKey: SWWKKTIUJBRYTN-UAPYVXQJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.46214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2642968
• LogD (pH = 7.4): 1.2289132
• Log P: 1.2647682
• 摩尔折射率: 106.7565 cm^3
• 极化性: 41.049797 Å^3
• 极化表面积: 81.08 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: 4
• 质子供体: 2
• Log P: 0.62
• LOG S: -1.97
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 2