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

• ChemBase编号: 613783
• 分子式: C17H22F2N2O2
• 平均质量: 324.3655864
• 单一同位素质量: 324.16493439
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)CCO)Cc1cc(cc(c1)F)F
• Canonical SMILES: OCCN1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C17H22F2N2O2/c18-14-7-13(8-15(19)9-14)11-21-12-17(10-16(21)23)1-3-20(4-2-17)5-6-22/h7-9,22H,1-6,10-12H2
• InChIKey: WCEVPWCSTPYRIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593249
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1046689
• LogD (pH = 7.4): -0.41247705
• Log P: 0.9499191
• 摩尔折射率: 83.8869 cm^3
• 极化性: 31.875841 Å^3
• 极化表面积: 43.78 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: 1.82
• LOG S: -3.12
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4