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

• ChemBase编号: 622662
• 分子式: C17H20F2N2O3
• 平均质量: 338.3491064
• 单一同位素质量: 338.14419895
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CO)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H20F2N2O3/c18-13-2-1-12(7-14(13)19)9-21-11-17(8-15(21)23)3-5-20(6-4-17)16(24)10-22/h1-2,7,22H,3-6,8-11H2
• InChIKey: KNJQJNKQRHRDRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.632836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.04966725
• LogD (pH = 7.4): 0.04966717
• Log P: 0.049667425
• 摩尔折射率: 83.568 cm^3
• 极化性: 31.648743 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.15
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3