2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-4-carbonitrile

• ChemBase编号: 523540
• 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(c3nccc(C#N)c3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: N#Cc1ccnc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C17H20N4O/c18-8-13-5-6-19-16(7-13)20-10-14-3-4-15(11-20)21(17(14)22)9-12-1-2-12/h5-7,12,14-15H,1-4,9-11H2/t14-,15+/m0/s1
• InChIKey: ARRDNWRRRSYODM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-4-carbonitrile
• IUPAC传统名: 2-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-4-carbonitrile
• 别名: 2-[(1S*,5R*)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]isonicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.852234
• LogD (pH = 7.4): 1.8524157
• Log P: 1.852418
• 摩尔折射率: 83.8515 cm^3
• 极化性: 31.685965 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: 1.03
• LOG S: -2.51
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3