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

• ChemBase编号: 776208
• 分子式: C18H17F2N3O2S
• 平均质量: 377.4082864
• 单一同位素质量: 377.10095424
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(c(cc3)F)F)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(c1ccc(c(c1)F)F)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H17F2N3O2S/c19-15-4-2-11(5-16(15)20)17(24)22-6-12-1-3-14(8-22)23(18(12)25)7-13-9-26-10-21-13/h2,4-5,9-10,12,14H,1,3,6-8H2/t12-,14+/m0/s1
• InChIKey: WPENIBZOANSMLW-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.778906
• LogD (pH = 7.4): 1.7790478
• Log P: 1.7790496
• 摩尔折射率: 92.2061 cm^3
• 极化性: 34.54018 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.46
• LOG S: -2.34
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3