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

• ChemBase编号: 387412
• 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)c3onc(c3)CC)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: CCc1noc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H24N4O4/c1-4-14-7-17(27-21-14)19(25)22-8-13-5-6-15(9-22)23(18(13)24)10-16-11(2)20-26-12(16)3/h7,13,15H,4-6,8-10H2,1-3H3/t13-,15+/m0/s1
• InChIKey: OGYBHYMIVHNKJK-DZGCQCFKSA-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-ethyl-1,2-oxazole-5-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-(3-ethyl-1,2-oxazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[(3-ethylisoxazol-5-yl)carbonyl]-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): 0.5652671
• LogD (pH = 7.4): 0.56531
• Log P: 0.56531054
• 摩尔折射率: 98.8082 cm^3
• 极化性: 36.46483 Å^3
• 极化表面积: 92.68 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: 6
• 质子供体: 0
• Log P: -0.71
• LOG S: -2.62
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 4