(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 397396
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCn3ncnc3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)CCn1ncnc1
• InChI: InChI=1S/C18H24N6O3/c1-12-16(13(2)27-21-12)9-24-15-4-3-14(18(24)26)7-22(8-15)17(25)5-6-23-11-19-10-20-23/h10-11,14-15H,3-9H2,1-2H3/t14-,15+/m0/s1
• InChIKey: VVZBNJIZWFABAQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[3-(1,2,4-triazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.75267416
• LogD (pH = 7.4): -0.75239205
• Log P: -0.7523884
• 摩尔折射率: 109.8756 cm^3
• 极化性: 36.684013 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.84
• LOG S: -2.51
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 5