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

• ChemBase编号: 445221
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(Cc3cn(nc3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCn1ncc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C18H24N6O/c1-2-24-12-15(7-21-24)11-22-9-14-3-4-16(22)13-23(10-14)18(25)17-8-19-5-6-20-17/h5-8,12,14,16H,2-4,9-11,13H2,1H3/t14-,16-/m1/s1
• InChIKey: LOMNRBDTIMVPBG-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(1-ethylpyrazol-4-yl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(2-pyrazinylcarbonyl)-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): -1.6637224
• LogD (pH = 7.4): -0.111959845
• Log P: 0.14809057
• 摩尔折射率: 106.3801 cm^3
• 极化性: 36.191967 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: -0.45
• LOG S: -2.61
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4