(1S,5R)-6-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 316731
• 分子式: C16H19F2N5OS
• 平均质量: 367.4167664
• 单一同位素质量: 367.12783769
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)c1ccn(n1)C(F)F
• InChI: InChI=1S/C16H19F2N5OS/c17-16(18)23-4-3-14(20-23)15(24)22-6-11-1-2-13(22)8-21(5-11)7-12-9-25-10-19-12/h3-4,9-11,13,16H,1-2,5-8H2/t11-,13+/m0/s1
• InChIKey: MQBOSJHNRVAWIO-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[1-(difluoromethyl)pyrazole-3-carbonyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.79241174
• LogD (pH = 7.4): 1.8341233
• Log P: 1.8936504
• 摩尔折射率: 100.6404 cm^3
• 极化性: 33.602882 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: -0.9
• LOG S: -2.42
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4