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

• ChemBase编号: 650022
• 分子式: C15H18N4O4S2
• 平均质量: 382.45782
• 单一同位素质量: 382.07694708
• SMILES: S(=O)(=O)(c1c(onc1)C)N1C[C@@H]2N(C(=O)[C@H](C1)CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)S(=O)(=O)c1cnoc1C
• InChI: InChI=1S/C15H18N4O4S2/c1-10-14(4-17-23-10)25(21,22)18-5-11-2-3-13(7-18)19(15(11)20)6-12-8-24-9-16-12/h4,8-9,11,13H,2-3,5-7H2,1H3/t11-,13+/m0/s1
• InChIKey: CKGHMDCOYNFSBP-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-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-oxazol-4-ylsulfonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-methylisoxazol-4-yl)sulfonyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.18700066
• LogD (pH = 7.4): -0.18685883
• Log P: -0.18685703
• 摩尔折射率: 91.4445 cm^3
• 极化性: 35.43214 Å^3
• 极化表面积: 96.61 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: -0.42
• LOG S: -2.94
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 3