(1R,6S)-N-(4-cyano-2,5-difluorophenyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

• ChemBase编号: 724635
• 分子式: C16H18F2N4O
• 平均质量: 320.3371264
• 单一同位素质量: 320.14486766
• SMILES: C(=O)(N1C[C@@H]2N([C@H](CC1)CC2)C)Nc1cc(c(C#N)cc1F)F
• Canonical SMILES: N#Cc1cc(F)c(cc1F)NC(=O)N1CC[C@H]2N([C@@H](C1)CC2)C
• InChI: InChI=1S/C16H18F2N4O/c1-21-11-2-3-12(21)9-22(5-4-11)16(23)20-15-7-13(17)10(8-19)6-14(15)18/h6-7,11-12H,2-5,9H2,1H3,(H,20,23)/t11-,12+/m0/s1
• InChIKey: FGZWIOOEIIMUOU-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-N-(4-cyano-2,5-difluorophenyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• IUPAC传统名: (1R,6S)-N-(4-cyano-2,5-difluorophenyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• 别名: (1R*,6S*)-N-(4-cyano-2,5-difluorophenyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.13986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1972771
• LogD (pH = 7.4): 0.47312075
• Log P: 1.8986738
• 摩尔折射率: 83.3424 cm^3
• 极化性: 30.564764 Å^3
• 极化表面积: 59.37 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: 1
• Log P: 1.52
• LOG S: -3.1
• 极化表面积: 59.37 Å^2
• 可自由旋转的化学键: 1