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

• ChemBase编号: 476390
• 分子式: C18H19F2N3OS
• 平均质量: 363.4247664
• 单一同位素质量: 363.12168968
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H19F2N3OS/c19-16-4-2-13(5-17(16)20)18(24)23-7-12-1-3-15(23)9-22(6-12)8-14-10-25-11-21-14/h2,4-5,10-12,15H,1,3,6-9H2/t12-,15+/m0/s1
• InChIKey: WXADBAOYXDCMTK-SWLSCSKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2524214
• LogD (pH = 7.4): 2.366146
• Log P: 2.4385855
• 摩尔折射率: 92.5329 cm^3
• 极化性: 34.75812 Å^3
• 极化表面积: 36.44 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: 1.23
• LOG S: -2.9
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3