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

• ChemBase编号: 580548
• 分子式: C15H17N3O4S2
• 平均质量: 367.44318
• 单一同位素质量: 367.06604804
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)C)c1cc(c2oncc2)cs1
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1scc(c1)c1ccno1
• InChI: InChI=1S/C15H17N3O4S2/c1-17-12-3-2-10(15(17)19)7-18(8-12)24(20,21)14-6-11(9-23-14)13-4-5-16-22-13/h4-6,9-10,12H,2-3,7-8H2,1H3/t10-,12+/m0/s1
• InChIKey: JIGLHGKLYCVFBG-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-{[4-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-[4-(1,2-oxazol-5-yl)thiophen-2-ylsulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-isoxazol-5-yl-2-thienyl)sulfonyl]-6-methyl-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): 0.66250664
• LogD (pH = 7.4): 0.66250825
• Log P: 0.66250825
• 摩尔折射率: 88.2754 cm^3
• 极化性: 35.816082 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 2
• 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: -2.47
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 2