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

• ChemBase编号: 455464
• 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)c1sc(c2nocc2)cc1
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1ccc(s1)c1ccon1
• InChI: InChI=1S/C15H17N3O4S2/c1-17-11-3-2-10(15(17)19)8-18(9-11)24(20,21)14-5-4-13(23-14)12-6-7-22-16-12/h4-7,10-11H,2-3,8-9H2,1H3/t10-,11+/m0/s1
• InChIKey: MRHSFMWLMFVTBQ-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-{[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-[5-(1,2-oxazol-3-yl)thiophen-2-ylsulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[5-(3-isoxazolyl)-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): 1.1250634
• LogD (pH = 7.4): 1.1250635
• Log P: 1.1250635
• 摩尔折射率: 87.81 cm^3
• 极化性: 35.819855 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: 0.54
• LOG S: -2.34
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 2