(1R,5S,8R)-3-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-8-methoxy-3-azabicyclo[3.2.1]octane

• ChemBase编号: 852390
• 分子式: C18H21FN2OS
• 平均质量: 332.4355432
• 单一同位素质量: 332.13586252
• SMILES: n1c(csc1CN1C[C@H]2[C@H]([C@@H](C1)CC2)OC)c1ccc(cc1)F
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C18H21FN2OS/c1-22-18-13-2-3-14(18)9-21(8-13)10-17-20-16(11-23-17)12-4-6-15(19)7-5-12/h4-7,11,13-14,18H,2-3,8-10H2,1H3/t13-,14+,18+
• InChIKey: SHQJBYLFLQWPPT-UOIKSKOESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-3-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-8-methoxy-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8R)-3-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-8-methoxy-3-azabicyclo[3.2.1]octane
• 别名: (8-syn)-3-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-8-methoxy-3-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6753818
• LogD (pH = 7.4): 2.4490893
• Log P: 3.2784867
• 摩尔折射率: 89.6228 cm^3
• 极化性: 36.03097 Å^3
• 极化表面积: 25.36 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: 3.65
• LOG S: -3.73
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4