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

• ChemBase编号: 633879
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nnc(o1)CC)Cc1c(onc1C)C
• Canonical SMILES: CCc1nnc(o1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C18H25N5O3/c1-4-16-19-20-17(25-16)10-22-7-13-5-6-14(8-22)23(18(13)24)9-15-11(2)21-26-12(15)3/h13-14H,4-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: MARNUYRSFDYKQH-UONOGXRCSA-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-ethyl-1,3,4-oxadiazol-2-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-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[(5-ethyl-1,3,4-oxadiazol-2-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): -0.74289083
• LogD (pH = 7.4): -0.05177074
• Log P: -0.029530905
• 摩尔折射率: 97.2614 cm^3
• 极化性: 36.07338 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: 1.08
• LOG S: -2.74
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 5