4-{[3-(difluoromethoxy)phenyl]methyl}-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 677339
• 分子式: C20H29F2N3O2
• 平均质量: 381.4599664
• 单一同位素质量: 381.22278362
• SMILES: C12(N(CCN(C1)Cc1cc(OC(F)F)ccc1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1cccc(c1)OC(F)F
• InChI: InChI=1S/C20H29F2N3O2/c1-3-25-10-9-20(8-7-18(25)26)15-24(12-11-23(20)2)14-16-5-4-6-17(13-16)27-19(21)22/h4-6,13,19H,3,7-12,14-15H2,1-2H3
• InChIKey: YNBXFRZVRLKKGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(difluoromethoxy)phenyl]methyl}-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{[3-(difluoromethoxy)phenyl]methyl}-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[3-(difluoromethoxy)benzyl]-9-ethyl-1-methyl-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): -0.7256808
• LogD (pH = 7.4): 0.9274064
• Log P: 2.4036944
• 摩尔折射率: 101.4823 cm^3
• 极化性: 39.013626 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.61
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5