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

• ChemBase编号: 795522
• 分子式: C19H24F2N2O3
• 平均质量: 366.4022664
• 单一同位素质量: 366.17549908
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCCO)CC2)c(cc(cc1)F)F
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)c2ccc(cc2F)F)CCC1=O
• InChI: InChI=1S/C19H24F2N2O3/c20-14-2-3-15(16(21)12-14)18(26)22-9-6-19(7-10-22)5-4-17(25)23(13-19)8-1-11-24/h2-3,12,24H,1,4-11,13H2
• InChIKey: PYKDWLIESLRHCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,4-difluorobenzoyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,4-difluorobenzoyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,4-difluorobenzoyl)-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): 0.81104285
• LogD (pH = 7.4): 0.8110432
• Log P: 0.8110432
• 摩尔折射率: 93.6824 cm^3
• 极化性: 35.093334 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: 0.11
• LOG S: -3.27
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4