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

• ChemBase编号: 678438
• 分子式: C14H16F3N3O2S
• 平均质量: 347.3559496
• 单一同位素质量: 347.09153243
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CC(F)(F)F)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)CC(F)(F)F
• InChI: InChI=1S/C14H16F3N3O2S/c15-14(16,17)3-12(21)19-4-9-1-2-11(6-19)20(13(9)22)5-10-7-23-8-18-10/h7-9,11H,1-6H2/t9-,11+/m0/s1
• InChIKey: GCFQAWGKRMQCHM-GXSJLCMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.85668
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.70428884
• LogD (pH = 7.4): 0.70428085
• Log P: 0.7044343
• 摩尔折射率: 76.6622 cm^3
• 极化性: 28.89483 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.31
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4