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

• ChemBase编号: 586542
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(=O)[C@@H]2CN(c3cc(C(=O)N)ccn3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: NC(=O)c1ccnc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H23N5O3/c1-11-16(12(2)27-22-11)10-24-15-4-3-14(19(24)26)8-23(9-15)17-7-13(18(20)25)5-6-21-17/h5-7,14-15H,3-4,8-10H2,1-2H3,(H2,20,25)/t14-,15+/m0/s1
• InChIKey: GEUDRBBPKOYOFS-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-[(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-4-carboxamide
• 别名: 2-{(1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.853743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42206886
• LogD (pH = 7.4): 0.48545933
• Log P: 0.48633483
• 摩尔折射率: 101.0621 cm^3
• 极化性: 37.05992 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.19
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4