7-(cyclopropylmethyl)-2-{[2-(difluoromethoxy)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 834241
• 分子式: C20H26F2N2O2
• 平均质量: 364.4294464
• 单一同位素质量: 364.19623452
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2c(OC(F)F)cccc2)CC1
• Canonical SMILES: FC(Oc1ccccc1CN1CCC2(C1)CCCN(C2=O)CC1CC1)F
• InChI: InChI=1S/C20H26F2N2O2/c21-19(22)26-17-5-2-1-4-16(17)13-23-11-9-20(14-23)8-3-10-24(18(20)25)12-15-6-7-15/h1-2,4-5,15,19H,3,6-14H2
• InChIKey: BXHIBAXQVZWVLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{[2-(difluoromethoxy)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{[2-(difluoromethoxy)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[2-(difluoromethoxy)benzyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.45168075
• LogD (pH = 7.4): 2.1795328
• Log P: 3.416216
• 摩尔折射率: 95.6277 cm^3
• 极化性: 36.769028 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.31
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6