(1S,5R)-6-(5-methoxyfuran-2-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 676917
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: N1(C(=O)c2oc(cc2)OC)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C17H21N3O3S/c1-22-16-5-4-15(23-16)17(21)20-7-12-2-3-14(20)9-19(6-12)8-13-10-24-11-18-13/h4-5,10-12,14H,2-3,6-9H2,1H3/t12-,14+/m0/s1
• InChIKey: BJPRZIOACZYGHR-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-methoxyfuran-2-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-methoxyfuran-2-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(5-methoxy-2-furoyl)-3-(1,3-thiazol-4-ylmethyl)-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): 0.14600576
• LogD (pH = 7.4): 1.0984133
• Log P: 1.1450481
• 摩尔折射率: 90.2075 cm^3
• 极化性: 34.790688 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.05
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4