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

• ChemBase编号: 662760
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(n[nH]c2c1cc(cc2)C)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]c2c1cc(C)cc2)C
• InChI: InChI=1S/C21H26N4O2/c1-13(2)8-9-25-16-6-5-15(20(25)26)11-24(12-16)21(27)19-17-10-14(3)4-7-18(17)22-23-19/h4,7-8,10,15-16H,5-6,9,11-12H2,1-3H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: NMMGRCRKDJVDII-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.38704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6124816
• LogD (pH = 7.4): 2.6120515
• Log P: 2.6124876
• 摩尔折射率: 106.277 cm^3
• 极化性: 40.855343 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: 1.95
• LOG S: -3.54
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3