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

• ChemBase编号: 822106
• 分子式: C18H17ClFN3O2S
• 平均质量: 393.8628832
• 单一同位素质量: 393.0714037
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(c(Cl)ccc3)F)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)C(=O)c1cccc(c1F)Cl
• InChI: InChI=1S/C18H17ClFN3O2S/c19-15-3-1-2-14(16(15)20)18(25)22-6-11-4-5-13(8-22)23(17(11)24)7-12-9-26-10-21-12/h1-3,9-11,13H,4-8H2/t11-,13+/m0/s1
• InChIKey: PFNOXULYDXTVRR-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-chloro-2-fluorobenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3-chloro-2-fluorobenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-chloro-2-fluorobenzoyl)-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): 2.2402487
• LogD (pH = 7.4): 2.2403905
• Log P: 2.2403924
• 摩尔折射率: 96.7945 cm^3
• 极化性: 36.736786 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: 0.61
• LOG S: -2.59
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3