7-(cyclopropylmethyl)-2-[4-(difluoromethoxy)benzoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 387536
• 分子式: C20H24F2N2O3
• 平均质量: 378.4129664
• 单一同位素质量: 378.17549908
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)c2ccc(OC(F)F)cc2)CC1
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1)F
• InChI: InChI=1S/C20H24F2N2O3/c21-19(22)27-16-6-4-15(5-7-16)17(25)24-11-9-20(13-24)8-1-10-23(18(20)26)12-14-2-3-14/h4-7,14,19H,1-3,8-13H2
• InChIKey: UZWRBNBJIGPQGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[4-(difluoromethoxy)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[4-(difluoromethoxy)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[4-(difluoromethoxy)benzoyl]-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): 2.77281
• LogD (pH = 7.4): 2.7728114
• Log P: 2.7728117
• 摩尔折射率: 95.9568 cm^3
• 极化性: 36.32463 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.76
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5