9-[(3,5-difluorophenyl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 444441
• 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)CCN(Cc1cc(cc(c1)F)F)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2cc(F)cc(c2)F)CCC1=O
• InChI: InChI=1S/C19H26F2N2O2/c20-16-10-15(11-17(21)12-16)13-22-7-4-19(5-8-22)3-2-18(25)23(14-19)6-1-9-24/h10-12,24H,1-9,13-14H2
• InChIKey: GJSVQWOWTAEGOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3,5-difluorophenyl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3,5-difluorophenyl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3,5-difluorobenzyl)-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): -0.79329437
• LogD (pH = 7.4): 0.93033314
• Log P: 1.4544475
• 摩尔折射率: 93.3533 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: 1.68
• LOG S: -3.2
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5