(1R,5R)-6-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 613555
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3oc(cc3)Cn3cncc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C17H22N4O4S/c1-26(23,24)20-8-13-2-3-14(10-20)21(9-13)17(22)16-5-4-15(25-16)11-19-7-6-18-12-19/h4-7,12-14H,2-3,8-11H2,1H3/t13-,14+/m0/s1
• InChIKey: RHOZXGYKSAWZSQ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3058718
• LogD (pH = 7.4): -0.84128696
• Log P: -0.7796959
• 摩尔折射率: 95.406 cm^3
• 极化性: 36.90963 Å^3
• 极化表面积: 88.65 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: 5
• 质子供体: 0
• Log P: -0.15
• LOG S: -3.14
• 极化表面积: 88.65 Å^2
• 可自由旋转的化学键: 3