2-[(3,5-difluorophenyl)methyl]-8-(1,2-oxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 490028
• 分子式: C19H19F2N3O3
• 平均质量: 375.3692664
• 单一同位素质量: 375.13944792
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1nocc1)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)C(=O)c1nocc1
• InChI: InChI=1S/C19H19F2N3O3/c20-14-7-13(8-15(21)9-14)11-24-12-19(10-17(24)25)2-4-23(5-3-19)18(26)16-1-6-27-22-16/h1,6-9H,2-5,10-12H2
• InChIKey: IMEZEGBAWDYAMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(1,2-oxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(1,2-oxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-(3-isoxazolylcarbonyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4714855
• LogD (pH = 7.4): 1.4714856
• Log P: 1.4714856
• 摩尔折射率: 93.6063 cm^3
• 极化性: 34.598843 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3