2-[(3,4-difluorophenyl)methyl]-8-(3-hydroxypropanoyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 681105
• 分子式: C18H22F2N2O3
• 平均质量: 352.3756864
• 单一同位素质量: 352.15984901
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CCO)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H22F2N2O3/c19-14-2-1-13(9-15(14)20)11-22-12-18(10-17(22)25)4-6-21(7-5-18)16(24)3-8-23/h1-2,9,23H,3-8,10-12H2
• InChIKey: PJEWHVADVROTME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-(3-hydroxypropanoyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-(3-hydroxypropanoyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-(3-hydroxypropanoyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 15.771119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28667995
• LogD (pH = 7.4): 0.28668016
• Log P: 0.28668016
• 摩尔折射率: 88.2674 cm^3
• 极化性: 33.469284 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: 0.74
• LOG S: -2.4
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4