(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 322311
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(on1)C(C)C)Cc1c(onc1C)C
• Canonical SMILES: CC(c1onc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)C
• InChI: InChI=1S/C19H27N5O3/c1-11(2)18-20-17(22-27-18)10-23-7-14-5-6-15(8-23)24(19(14)25)9-16-12(3)21-26-13(16)4/h11,14-15H,5-10H2,1-4H3/t14-,15+/m0/s1
• InChIKey: BQMGGTGDBAGPFK-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-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-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): 1.690137
• LogD (pH = 7.4): 1.9028091
• Log P: 1.9063221
• 摩尔折射率: 101.7101 cm^3
• 极化性: 37.903267 Å^3
• 极化表面积: 88.5 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: 7
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.14
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 5