1-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propane-1,2-dione

• ChemBase编号: 701048
• 分子式: C18H20F2N2O3
• 平均质量: 350.3598064
• 单一同位素质量: 350.14419895
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C(=O)C)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)C(=O)C(=O)C
• InChI: InChI=1S/C18H20F2N2O3/c1-12(23)17(25)21-4-2-18(3-5-21)9-16(24)22(11-18)10-13-6-14(19)8-15(20)7-13/h6-8H,2-5,9-11H2,1H3
• InChIKey: SKIXOMFOLAQXGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propane-1,2-dione
• IUPAC传统名: 1-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propane-1,2-dione
• 别名: 2-(3,5-difluorobenzyl)-8-pyruvoyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 18.757788
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.156135
• LogD (pH = 7.4): 1.1561351
• Log P: 1.1561351
• 摩尔折射率: 87.2118 cm^3
• 极化性: 32.935528 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 0.38
• LOG S: -2.08
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3