(1S,5R)-3-[5-(methoxymethyl)furan-2-carbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 686278
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3oc(cc3)COC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H21N3O4S/c1-24-9-15-4-5-16(25-15)18(23)20-6-12-2-3-14(8-20)21(17(12)22)7-13-10-26-11-19-13/h4-5,10-12,14H,2-3,6-9H2,1H3/t12-,14+/m0/s1
• InChIKey: IXBLQXWKFBYICH-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[5-(methoxymethyl)furan-2-carbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[5-(methoxymethyl)furan-2-carbonyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[5-(methoxymethyl)-2-furoyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3495267
• LogD (pH = 7.4): 0.34966847
• Log P: 0.3496703
• 摩尔折射率: 95.6088 cm^3
• 极化性: 36.382874 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.22
• LOG S: -3.06
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5