(1S,5R)-6-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 451487
• 分子式: C17H24F2N4O2
• 平均质量: 354.3948664
• 单一同位素质量: 354.18673247
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1ccn(n1)C(F)F
• InChI: InChI=1S/C17H24F2N4O2/c18-17(19)23-6-3-15(20-23)16(24)22-10-12-1-2-14(22)11-21(9-12)13-4-7-25-8-5-13/h3,6,12-14,17H,1-2,4-5,7-11H2/t12-,14+/m0/s1
• InChIKey: GHCWPUKEDFLSJA-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[1-(difluoromethyl)pyrazole-3-carbonyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8813115
• LogD (pH = 7.4): -0.36686912
• Log P: 1.3900987
• 摩尔折射率: 99.8171 cm^3
• 极化性: 33.51244 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.85
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3