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

• ChemBase编号: 718409
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(C(=O)[C@@H]2CN(c3nccc(C#N)c3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: N#Cc1ccnc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C18H22N4O/c19-9-14-6-7-20-17(8-14)21-11-15-4-5-16(12-21)22(18(15)23)10-13-2-1-3-13/h6-8,13,15-16H,1-5,10-12H2/t15-,16+/m0/s1
• InChIKey: YBTGANZQVIXQOE-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-4-carbonitrile
• IUPAC传统名: 2-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-4-carbonitrile
• 别名: 2-[(1S*,5R*)-6-(cyclobutylmethyl)-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): 2.2968028
• LogD (pH = 7.4): 2.2969844
• Log P: 2.2969866
• 摩尔折射率: 88.4525 cm^3
• 极化性: 33.524876 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: 1.59
• LOG S: -3.09
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3