4-{[4-(difluoromethoxy)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 759893
• 分子式: C19H27F2N3O2
• 平均质量: 367.4333864
• 单一同位素质量: 367.20713356
• SMILES: C12(N(CCN(C1)Cc1ccc(OC(F)F)cc1)C)CCN(C(=O)CC2)C
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCN(C2(C1)CCC(=O)N(CC2)C)C)F
• InChI: InChI=1S/C19H27F2N3O2/c1-22-10-9-19(8-7-17(22)25)14-24(12-11-23(19)2)13-15-3-5-16(6-4-15)26-18(20)21/h3-6,18H,7-14H2,1-2H3
• InChIKey: RZPKDPOTWQCQBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(difluoromethoxy)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{[4-(difluoromethoxy)phenyl]methyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[4-(difluoromethoxy)benzyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1332709
• LogD (pH = 7.4): 0.48226014
• Log P: 2.0468864
• 摩尔折射率: 96.7337 cm^3
• 极化性: 37.182083 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.05
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4