8-(3,4-difluorobenzoyl)-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 773918
• 分子式: C19H24F2N2O3
• 平均质量: 366.4022664
• 单一同位素质量: 366.17549908
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)CC2(CN(C(=O)CC2)CCCO)CCC1
• Canonical SMILES: OCCCN1CC2(CCCN(C2)C(=O)c2ccc(c(c2)F)F)CCC1=O
• InChI: InChI=1S/C19H24F2N2O3/c20-15-4-3-14(11-16(15)21)18(26)23-8-1-6-19(13-23)7-5-17(25)22(12-19)9-2-10-24/h3-4,11,24H,1-2,5-10,12-13H2
• InChIKey: LJPYEMRQZWQSCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,4-difluorobenzoyl)-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3,4-difluorobenzoyl)-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3,4-difluorobenzoyl)-2-(3-hydroxypropyl)-2,8-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): 0.9669502
• LogD (pH = 7.4): 0.96695065
• Log P: 0.96695065
• 摩尔折射率: 93.5284 cm^3
• 极化性: 35.089863 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: 0.74
• LOG S: -2.5
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4