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

• ChemBase编号: 690171
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCCO)CC1)c1cc(c(cc1)C)F
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)c2ccc(c(c2)F)C)CCC1=O
• InChI: InChI=1S/C20H27FN2O3/c1-15-3-4-16(13-17(15)21)19(26)22-10-7-20(8-11-22)6-5-18(25)23(14-20)9-2-12-24/h3-4,13,24H,2,5-12,14H2,1H3
• InChIKey: PBLQBIXPCAQRBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-fluoro-4-methylbenzoyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-fluoro-4-methylbenzoyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-fluoro-4-methylbenzoyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1817622
• LogD (pH = 7.4): 1.1817626
• Log P: 1.1817627
• 摩尔折射率: 98.5072 cm^3
• 极化性: 37.10111 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.65
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4