(1S,5R)-6-(2-methoxyethyl)-3-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 690938
• 分子式: C16H21F3N4O3
• 平均质量: 374.3581496
• 单一同位素质量: 374.15657521
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C16H21F3N4O3/c1-21-12(7-13(20-21)16(17,18)19)15(25)22-8-10-3-4-11(9-22)23(14(10)24)5-6-26-2/h7,10-11H,3-6,8-9H2,1-2H3/t10-,11+/m0/s1
• InChIKey: VZVLWIIJABHFTJ-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.59349215
• LogD (pH = 7.4): 0.59349245
• Log P: 0.59349245
• 摩尔折射率: 97.9006 cm^3
• 极化性: 31.985306 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.64
• LOG S: -2.69
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5