(1R,5R)-6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 790033
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(c(n(nc1C)CC)C)CN1[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nccnc1)C
• InChI: InChI=1S/C20H28N6O/c1-4-26-15(3)18(14(2)23-26)13-24-10-16-5-6-17(24)12-25(11-16)20(27)19-9-21-7-8-22-19/h7-9,16-17H,4-6,10-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: LLNXTZRZEOBJMG-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7446629
• LogD (pH = 7.4): -0.027081016
• Log P: 0.47902206
• 摩尔折射率: 116.1213 cm^3
• 极化性: 39.711514 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.29
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4