(1S,5R)-3-cyclobutanecarbonyl-N-(3,4-difluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 385781
• 分子式: C19H23F2N3O2
• 平均质量: 363.4016264
• 单一同位素质量: 363.17583343
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)Nc3cc(c(cc3)F)F)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H23F2N3O2/c20-16-7-5-14(8-17(16)21)22-19(26)24-10-12-4-6-15(24)11-23(9-12)18(25)13-2-1-3-13/h5,7-8,12-13,15H,1-4,6,9-11H2,(H,22,26)/t12-,15+/m0/s1
• InChIKey: LXBDFHWUFUMQJD-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-N-(3,4-difluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-N-(3,4-difluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-N-(3,4-difluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.126956
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4786303
• LogD (pH = 7.4): 2.4786308
• Log P: 2.4786315
• 摩尔折射率: 93.9668 cm^3
• 极化性: 35.060184 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.89
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2