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

• ChemBase编号: 704010
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(cc1)C)CC2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)C(=O)c2ccc(cc2)C)CCC1=O
• InChI: InChI=1S/C23H32N2O3/c1-17-2-4-18(5-3-17)22(28)24-14-12-23(13-15-24)11-10-21(27)25(16-23)19-6-8-20(26)9-7-19/h2-5,19-20,26H,6-16H2,1H3/t19-,20-
• InChIKey: YPMYNGUZFRXXRK-MXVIHJGJSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-methylbenzoyl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-methylbenzoyl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(trans-4-hydroxycyclohexyl)-9-(4-methylbenzoyl)-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): 2.081754
• LogD (pH = 7.4): 2.081755
• Log P: 2.081755
• 摩尔折射率: 109.8168 cm^3
• 极化性: 42.19215 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.24
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2