(1S,5R)-3-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 355586
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(no1)C(C)C)Cc1ncsc1
• Canonical SMILES: CC(c1noc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C18H24N4O2S/c1-12(2)17-5-16(24-20-17)9-21-6-13-3-4-15(8-21)22(18(13)23)7-14-10-25-11-19-14/h5,10-13,15H,3-4,6-9H2,1-2H3/t13-,15+/m0/s1
• InChIKey: WKKQHNMZFZZLKQ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3-isopropylisoxazol-5-yl)methyl]-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): 0.19415781
• LogD (pH = 7.4): 1.6211902
• Log P: 1.7964889
• 摩尔折射率: 96.5566 cm^3
• 极化性: 37.0135 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.42
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5