(1S,5R)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 818021
• 分子式: C17H18FN3OS
• 平均质量: 331.4077232
• 单一同位素质量: 331.11546143
• SMILES: c1(nc(cs1)c1ccc(cc1)F)N1C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C17H18FN3OS/c1-20-14-7-4-12(16(20)22)8-21(9-14)17-19-15(10-23-17)11-2-5-13(18)6-3-11/h2-3,5-6,10,12,14H,4,7-9H2,1H3/t12-,14+/m0/s1
• InChIKey: DONLVLPUGKFLDO-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methyl-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): 3.3575997
• LogD (pH = 7.4): 3.3577776
• Log P: 3.3577797
• 摩尔折射率: 87.6936 cm^3
• 极化性: 34.32764 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.08
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2