N-(2,6-difluorophenyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane-11-carboxamide

• ChemBase编号: 587628
• 分子式: C17H24F2N4O
• 平均质量: 338.3954664
• 单一同位素质量: 338.19181785
• SMILES: C(=O)(Nc1c(F)cccc1F)N1CC2(N(CCC1)C)CCNCC2
• Canonical SMILES: O=C(N1CCCN(C2(C1)CCNCC2)C)Nc1c(F)cccc1F
• InChI: InChI=1S/C17H24F2N4O/c1-22-10-3-11-23(12-17(22)6-8-20-9-7-17)16(24)21-15-13(18)4-2-5-14(15)19/h2,4-5,20H,3,6-12H2,1H3,(H,21,24)
• InChIKey: XRCYRBSRNBMBIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-difluorophenyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane-11-carboxamide
• IUPAC传统名: N-(2,6-difluorophenyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane-11-carboxamide
• 别名: N-(2,6-difluorophenyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecane-11-carboxamide

理论计算性质

JChem

• Acid pKa: 10.465911
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.7692869
• LogD (pH = 7.4): -1.5688539
• Log P: 0.64783376
• 摩尔折射率: 90.7854 cm^3
• 极化性: 33.888702 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.13
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 1