8-[4-(difluoromethoxy)benzoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 624436
• 分子式: C17H20F2N2O4
• 平均质量: 354.3485064
• 单一同位素质量: 354.13911357
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ccc(OC(F)F)cc1)CCC2)C
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N1CCCC2(CC1)CN(C(=O)O2)C)F
• InChI: InChI=1S/C17H20F2N2O4/c1-20-11-17(25-16(20)23)7-2-9-21(10-8-17)14(22)12-3-5-13(6-4-12)24-15(18)19/h3-6,15H,2,7-11H2,1H3
• InChIKey: QBSDOYQVHKMTDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(difluoromethoxy)benzoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[4-(difluoromethoxy)benzoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[4-(difluoromethoxy)benzoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.182923
• LogD (pH = 7.4): 2.1829233
• Log P: 2.1829233
• 摩尔折射率: 85.313 cm^3
• 极化性: 32.32379 Å^3
• 极化表面积: 59.08 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: 1.48
• LOG S: -3.05
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3