1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 351886
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)Cn3nccc3C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)Cn1nccc1C
• InChI: InChI=1S/C18H26N4O2/c1-13-7-8-19-22(13)12-17(23)21-10-14-5-6-16(21)11-20(9-14)18(24)15-3-2-4-15/h7-8,14-16H,2-6,9-12H2,1H3/t14-,16+/m0/s1
• InChIKey: OWJXEFIRWMCFND-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(5-methylpyrazol-1-yl)ethanone
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[(5-methyl-1H-pyrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5872009
• LogD (pH = 7.4): 0.5875209
• Log P: 0.58752495
• 摩尔折射率: 101.9542 cm^3
• 极化性: 34.9337 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.73
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3