5-[(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 431121
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cnc(C#N)cc3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C20H21N5O3/c1-12-18(13(2)28-23-12)11-25-17-6-4-15(20(25)27)9-24(10-17)19(26)14-3-5-16(7-21)22-8-14/h3,5,8,15,17H,4,6,9-11H2,1-2H3/t15-,17+/m0/s1
• InChIKey: KIIMEHNTVWCRRL-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyridine-2-carbonitrile
• 别名: 5-({(1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl}carbonyl)-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.47308898
• LogD (pH = 7.4): 0.47313154
• Log P: 0.47313207
• 摩尔折射率: 101.463 cm^3
• 极化性: 37.762707 Å^3
• 极化表面积: 103.33 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: 6
• 质子供体: 0
• Log P: -0.53
• LOG S: -3.09
• 极化表面积: 103.33 Å^2
• 可自由旋转的化学键: 3