6-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carbonitrile

• ChemBase编号: 546288
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: N1(C(=O)[C@@H]2CN(c3ncc(C#N)cc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C17H20N4O/c18-7-13-3-6-16(19-8-13)20-10-14-4-5-15(11-20)21(17(14)22)9-12-1-2-12/h3,6,8,12,14-15H,1-2,4-5,9-11H2/t14-,15+/m0/s1
• InChIKey: YFRAAQWYNHJIHT-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carbonitrile
• 别名: 6-[(1S*,5R*)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8519753
• LogD (pH = 7.4): 1.8524125
• Log P: 1.852418
• 摩尔折射率: 83.8515 cm^3
• 极化性: 31.68602 Å^3
• 极化表面积: 60.23 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: 1.54
• LOG S: -2.94
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3