(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 721063
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nc2n(c1)cc(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)c1nc2n(c1)cc(cc2)C)C
• InChI: InChI=1S/C21H26N4O2/c1-14(2)8-9-25-17-6-5-16(20(25)26)11-24(12-17)21(27)18-13-23-10-15(3)4-7-19(23)22-18/h4,7-8,10,13,16-17H,5-6,9,11-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: BFHKSBQXMCHJAO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methylbut-2-en-1-yl)-3-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-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): 2.0668232
• LogD (pH = 7.4): 2.0756161
• Log P: 2.0757294
• 摩尔折射率: 106.1403 cm^3
• 极化性: 39.50353 Å^3
• 极化表面积: 57.92 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: 2.1
• LOG S: -3.67
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3