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

• ChemBase编号: 375717
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3noc(c3)C)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C18H22N4O4/c1-10-6-16(20-25-10)18(24)21-7-13-4-5-14(8-21)22(17(13)23)9-15-11(2)19-26-12(15)3/h6,13-14H,4-5,7-9H2,1-3H3/t13-,14+/m0/s1
• InChIKey: GRDATNDCBLGNMS-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-methyl-1,2-oxazole-3-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-(5-methyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-[(5-methyl-3-isoxazolyl)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): 0.3987724
• LogD (pH = 7.4): 0.3988145
• Log P: 0.39881504
• 摩尔折射率: 94.49 cm^3
• 极化性: 34.642574 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: -1.04
• LOG S: -2.23
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 3