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

• ChemBase编号: 568428
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3noc(c3)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Cc1onc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C16H18N4O3S/c1-10-4-14(18-23-10)16(22)19-5-11-2-3-13(7-19)20(15(11)21)6-12-8-24-9-17-12/h4,8-9,11,13H,2-3,5-7H2,1H3/t11-,13+/m0/s1
• InChIKey: FMZRSLLFXJCELJ-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-methyl-1,2-oxazole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-methyl-1,2-oxazole-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-methyl-3-isoxazolyl)carbonyl]-6-(1,3-thiazol-4-ylmethyl)-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): 0.44345924
• LogD (pH = 7.4): 0.443601
• Log P: 0.44360283
• 摩尔折射率: 87.993 cm^3
• 极化性: 32.9205 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: -1.6
• LOG S: -1.67
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3