2-[(3,5-difluorophenyl)methyl]-8-(2-hydroxybutyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 344237
• 分子式: C19H26F2N2O2
• 平均质量: 352.4187464
• 单一同位素质量: 352.19623452
• SMILES: N1(C(=O)CC2(C1)CCN(CC(O)CC)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: CCC(CN1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F)O
• InChI: InChI=1S/C19H26F2N2O2/c1-2-17(24)12-22-5-3-19(4-6-22)10-18(25)23(13-19)11-14-7-15(20)9-16(21)8-14/h7-9,17,24H,2-6,10-13H2,1H3
• InChIKey: ICNWAJOHCLNGQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(2-hydroxybutyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(2-hydroxybutyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-(2-hydroxybutyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.8978405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4150115
• LogD (pH = 7.4): 0.05092093
• Log P: 1.8890165
• 摩尔折射率: 92.8297 cm^3
• 极化性: 35.53332 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: 2.7
• LOG S: -4.08
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5