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

• ChemBase编号: 465700
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nc2n(c1)c(ccc2)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)c(C)ccc2)C
• InChI: InChI=1S/C21H26N4O2/c1-14(2)9-10-24-17-8-7-16(20(24)26)11-23(12-17)21(27)18-13-25-15(3)5-4-6-19(25)22-18/h4-6,9,13,16-17H,7-8,10-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: LYLUCRNACJTTOE-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-{5-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-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[(5-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): 1.7568796
• LogD (pH = 7.4): 1.7618061
• Log P: 1.7618693
• 摩尔折射率: 106.2488 cm^3
• 极化性: 39.50495 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