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

• ChemBase编号: 737495
• 分子式: C17H22F2N6O
• 平均质量: 364.3929864
• 单一同位素质量: 364.18231579
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)c1ccn(n1)C(F)F
• InChI: InChI=1S/C17H22F2N6O/c1-11-15(21-10-20-11)9-23-6-12-2-3-13(8-23)24(7-12)16(26)14-4-5-25(22-14)17(18)19/h4-5,10,12-13,17H,2-3,6-9H2,1H3,(H,20,21)/t12-,13+/m0/s1
• InChIKey: QKDFZGDYJSYINW-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.048656
• LogD (pH = 7.4): 0.6905765
• Log P: 1.086287
• 摩尔折射率: 103.378 cm^3
• 极化性: 34.349457 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: -1.04
• LOG S: -2.28
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4