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

• ChemBase编号: 421393
• 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(Cc1c(ccc(c1)F)F)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2cc(F)ccc2F)CCC1=O
• InChI: InChI=1S/C19H26F2N2O2/c20-16-2-3-17(21)15(12-16)13-22-9-6-19(7-10-22)5-4-18(25)23(14-19)8-1-11-24/h2-3,12,24H,1,4-11,13-14H2
• InChIKey: SJURSJRXNWLKJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2,5-difluorophenyl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2,5-difluorophenyl)methyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,5-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): -0.638902
• LogD (pH = 7.4): 1.0378307
• Log P: 1.4544475
• 摩尔折射率: 93.3533 cm^3
• 极化性: 35.533657 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: 1.71
• LOG S: -3.23
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5