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

• ChemBase编号: 359857
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(noc2c1CCCC2)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)c1noc2c1CCCC2)C
• InChI: InChI=1S/C20H27N3O3/c1-13(2)9-10-23-15-8-7-14(19(23)24)11-22(12-15)20(25)18-16-5-3-4-6-17(16)26-21-18/h9,14-15H,3-8,10-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: GLPCXPMNABMFEL-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-1,2-benzoxazole-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-1,2-benzoxazole-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-1,2-benzisoxazol-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3568974
• LogD (pH = 7.4): 2.3568976
• Log P: 2.3568976
• 摩尔折射率: 100.1764 cm^3
• 极化性: 37.278736 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.21
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3