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

• ChemBase编号: 730686
• 分子式: C16H19N3O4S2
• 平均质量: 381.46976
• 单一同位素质量: 381.0816981
• SMILES: S(=O)(=O)(c1cc(sc1C)c1oncc1)N1C[C@@H]2N(C(=O)[C@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1cc(sc1C)c1ccno1
• InChI: InChI=1S/C16H19N3O4S2/c1-10-15(7-14(24-10)13-5-6-17-23-13)25(21,22)19-8-11-3-4-12(9-19)18(2)16(11)20/h5-7,11-12H,3-4,8-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: DXOPPEBEMQZQNZ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-{[2-methyl-5-(1,2-oxazol-5-yl)thiophen-3-yl]sulfonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-[2-methyl-5-(1,2-oxazol-5-yl)thiophen-3-ylsulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[5-(5-isoxazolyl)-2-methyl-3-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): 1.1390784
• LogD (pH = 7.4): 1.1390792
• Log P: 1.1390792
• 摩尔折射率: 93.9559 cm^3
• 极化性: 37.564934 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: 1.38
• LOG S: -3.16
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 2