(1S,5R)-6-(cyclobutylmethyl)-3-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 847486
• 分子式: C17H22F2N4O2
• 平均质量: 352.3789864
• 单一同位素质量: 352.1710824
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: FC(n1ccc(n1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)F
• InChI: InChI=1S/C17H22F2N4O2/c18-17(19)23-7-6-14(20-23)16(25)21-9-12-4-5-13(10-21)22(15(12)24)8-11-2-1-3-11/h6-7,11-13,17H,1-5,8-10H2/t12-,13+/m0/s1
• InChIKey: ZMRMRICHHLZTLN-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9945217
• LogD (pH = 7.4): 1.9945226
• Log P: 1.9945226
• 摩尔折射率: 97.5578 cm^3
• 极化性: 32.54941 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.97
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4