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

• ChemBase编号: 607212
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(onc3C)C)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)onc1C)CN(C2)C(=O)c1c(C)onc1C
• InChI: InChI=1S/C19H24N4O4/c1-10-16(12(3)26-20-10)9-23-15-6-5-14(18(23)24)7-22(8-15)19(25)17-11(2)21-27-13(17)4/h14-15H,5-9H2,1-4H3/t14-,15+/m0/s1
• InChIKey: ZBOYWZSSYQKGBB-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-(dimethyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(dimethyl-1,2-oxazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)carbonyl]-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.14428295
• LogD (pH = 7.4): 0.14433424
• Log P: 0.1443349
• 摩尔折射率: 99.4535 cm^3
• 极化性: 36.388824 Å^3
• 极化表面积: 92.68 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: -0.58
• LOG S: -2.73
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 3