(1S,6R)-9-(5-methyl-2-phenylfuran-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 676499
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)c(oc(c1)C)c1ccccc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C19H20N2O3/c1-12-9-16(18(24-12)13-5-3-2-4-6-13)19(23)21-14-7-8-15(21)11-20-17(22)10-14/h2-6,9,14-15H,7-8,10-11H2,1H3,(H,20,22)/t14-,15+/m1/s1
• InChIKey: KHCKCZXCEOLHCI-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(5-methyl-2-phenylfuran-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-(5-methyl-2-phenylfuran-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-(5-methyl-2-phenyl-3-furoyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.128696
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6638076
• LogD (pH = 7.4): 1.6638076
• Log P: 1.6638077
• 摩尔折射率: 90.0219 cm^3
• 极化性: 35.38775 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.52
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 2