(1R,5R)-6-methyl-3-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 832384
• 分子式: C16H19F3N4OS
• 平均质量: 372.4084696
• 单一同位素质量: 372.12316691
• SMILES: c12c(nn(c1sc(c2)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)C)C)C(F)(F)F
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1sc2c(c1)c(nn2C)C(F)(F)F
• InChI: InChI=1S/C16H19F3N4OS/c1-21-6-9-3-4-10(21)8-23(7-9)14(24)12-5-11-13(16(17,18)19)20-22(2)15(11)25-12/h5,9-10H,3-4,6-8H2,1-2H3/t9-,10-/m1/s1
• InChIKey: MOIOVAWIFCCLAS-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-methyl-3-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-methyl-3-[1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-methyl-3-{[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]carbonyl}-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): 0.51768446
• LogD (pH = 7.4): 2.2132056
• Log P: 2.6670656
• 摩尔折射率: 99.4485 cm^3
• 极化性: 33.260323 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.2
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2