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

• ChemBase编号: 819053
• 分子式: C17H23F2N3O
• 平均质量: 323.3808264
• 单一同位素质量: 323.18091881
• SMILES: N1(C(=O)Nc2cc(c(cc2)F)F)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H23F2N3O/c1-2-7-21-9-12-3-5-14(21)11-22(10-12)17(23)20-13-4-6-15(18)16(19)8-13/h4,6,8,12,14H,2-3,5,7,9-11H2,1H3,(H,20,23)/t12-,14-/m1/s1
• InChIKey: VIPAHOKBLOFILO-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.147833
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.31256855
• LogD (pH = 7.4): 1.2629855
• Log P: 2.9067028
• 摩尔折射率: 86.968 cm^3
• 极化性: 32.355633 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.22
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3