(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 773641
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n[nH]c2c1CCCC2)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]c2c1CCCC2)C
• InChI: InChI=1S/C20H28N4O2/c1-13(2)9-10-24-15-8-7-14(19(24)25)11-23(12-15)20(26)18-16-5-3-4-6-17(16)21-22-18/h9,14-15H,3-8,10-12H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: JFCHOAQNNCHFRA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.23
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.2965322
• LogD (pH = 7.4): 2.2965362
• Log P: 2.2965362
• 摩尔折射率: 102.4218 cm^3
• 极化性: 38.082973 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
• Acid pKa: 13.951998
• 质子受体: 3