(1S,5R)-3-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 826895
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cnc(nc1)c1occc1)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cnc(nc1)c1ccco1)C
• InChI: InChI=1S/C21H26N4O2/c1-15(2)7-8-25-18-6-5-17(21(25)26)13-24(14-18)12-16-10-22-20(23-11-16)19-4-3-9-27-19/h3-4,7,9-11,17-18H,5-6,8,12-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: PFPWLVJVSQBILP-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[2-(2-furyl)pyrimidin-5-yl]methyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2931099
• LogD (pH = 7.4): 2.0104668
• Log P: 2.501447
• 摩尔折射率: 115.7299 cm^3
• 极化性: 40.667168 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.93
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5