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

• ChemBase编号: 727177
• 分子式: C23H31FN2O3
• 平均质量: 402.5022432
• 单一同位素质量: 402.23187108
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(c(cc1)C)F)CC2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CC2(CCN(CC2)C(=O)c2ccc(c(c2)F)C)CCC1=O
• InChI: InChI=1S/C23H31FN2O3/c1-16-2-3-17(14-20(16)24)22(29)25-12-10-23(11-13-25)9-8-21(28)26(15-23)18-4-6-19(27)7-5-18/h2-3,14,18-19,27H,4-13,15H2,1H3/t18-,19-
• InChIKey: DVSWFCKGGDQANQ-WGSAOQKQSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-fluoro-4-methylbenzoyl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-fluoro-4-methylbenzoyl)-2-[(1r,4r)-4-hydroxycyclohexyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-fluoro-4-methylbenzoyl)-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): 2.224456
• LogD (pH = 7.4): 2.2244568
• Log P: 2.224457
• 摩尔折射率: 110.0332 cm^3
• 极化性: 41.88341 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: 1.7
• LOG S: -3.59
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2