(1S,5R)-6-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 721266
• 分子式: C21H24F2N4O
• 平均质量: 386.4382664
• 单一同位素质量: 386.19181785
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)c1ccn(n1)C(F)F
• InChI: InChI=1S/C21H24F2N4O/c22-21(23)27-8-7-19(24-27)20(28)26-12-14-5-6-17(26)13-25(11-14)18-9-15-3-1-2-4-16(15)10-18/h1-4,7-8,14,17-18,21H,5-6,9-13H2/t14-,17+/m0/s1
• InChIKey: DJTSSRRKKRICCR-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[1-(difluoromethyl)pyrazole-3-carbonyl]-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.34551263
• LogD (pH = 7.4): 1.943269
• Log P: 3.5417025
• 摩尔折射率: 113.689 cm^3
• 极化性: 38.46272 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.44
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3