(1S,6R)-9-{[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 414440
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)Cc1oc(c2[nH]ncc2)cc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1ccc(o1)c1ccn[nH]1
• InChI: InChI=1S/C15H18N4O2/c20-15-7-10-1-2-11(8-16-15)19(10)9-12-3-4-14(21-12)13-5-6-17-18-13/h3-6,10-11H,1-2,7-9H2,(H,16,20)(H,17,18)/t10-,11+/m1/s1
• InChIKey: MEZSHDPMJDXLIE-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{[5-(2H-pyrazol-3-yl)furan-2-yl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[5-(1H-pyrazol-5-yl)-2-furyl]methyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 10.239362
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.8658218
• LogD (pH = 7.4): -1.2090018
• Log P: 0.023948438
• 摩尔折射率: 77.9855 cm^3
• 极化性: 30.960245 Å^3
• 极化表面积: 74.16 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: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.33
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 3