(1S,5R)-3-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 315030
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C19H26N4O2/c1-12(2)8-9-23-14-7-6-13(18(23)24)10-22(11-14)19(25)17-15-4-3-5-16(15)20-21-17/h8,13-14H,3-7,9-11H2,1-2H3,(H,20,21)/t13-,14+/m0/s1
• InChIKey: DERWUCTZFLXMOZ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methylbut-2-en-1-yl)-3-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.937743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8519634
• LogD (pH = 7.4): 1.8519675
• Log P: 1.8519676
• 摩尔折射率: 97.8208 cm^3
• 极化性: 36.24622 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.11
• LOG S: -2.65
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3