8-[(3,5-difluorophenyl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 547511
• 分子式: C19H26F2N2O2
• 平均质量: 352.4187464
• 单一同位素质量: 352.19623452
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc(cc(c1)F)F)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2cc(F)cc(c2)F)CCC1=O
• InChI: InChI=1S/C19H26F2N2O2/c20-16-9-15(10-17(21)11-16)12-22-6-1-4-19(13-22)5-3-18(25)23(14-19)7-2-8-24/h9-11,24H,1-8,12-14H2
• InChIKey: WCYKMKKJRMAHKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,5-difluorophenyl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(3,5-difluorophenyl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3,5-difluorobenzyl)-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): -0.53123957
• LogD (pH = 7.4): 1.1617917
• Log P: 1.610355
• 摩尔折射率: 93.1993 cm^3
• 极化性: 35.533386 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.31
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5