(1S,5R)-3-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 483697
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cn3nccc3C)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cn1nccc1C)C
• InChI: InChI=1S/C18H26N4O2/c1-13(2)7-9-21-16-5-4-15(18(21)24)10-20(11-16)17(23)12-22-14(3)6-8-19-22/h6-8,15-16H,4-5,9-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: BBYCPEFLSBKBBQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(5-methylpyrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methylbut-2-en-1-yl)-3-[(5-methyl-1H-pyrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8376528
• LogD (pH = 7.4): 0.8379718
• Log P: 0.83797586
• 摩尔折射率: 104.4742 cm^3
• 极化性: 35.41022 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.26
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4