(1R,5R)-6-(2,3-difluoro-4-methylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 595710
• 分子式: C18H23F2N3O2
• 平均质量: 351.3909264
• 单一同位素质量: 351.17583343
• SMILES: N1(C(=O)c2c(c(c(cc2)C)F)F)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(c(c1F)F)C)N(C)C
• InChI: InChI=1S/C18H23F2N3O2/c1-11-4-7-14(16(20)15(11)19)17(24)23-9-12-5-6-13(23)10-22(8-12)18(25)21(2)3/h4,7,12-13H,5-6,8-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: HXCYCUSFGLBAFX-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2,3-difluoro-4-methylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(2,3-difluoro-4-methylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-(2,3-difluoro-4-methylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8279697
• LogD (pH = 7.4): 1.8279701
• Log P: 1.8279701
• 摩尔折射率: 91.0166 cm^3
• 极化性: 33.68188 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.83
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1