(1R,5S)-6-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 375202
• 分子式: C17H22N2OS
• 平均质量: 302.43438
• 单一同位素质量: 302.14528433
• SMILES: c1(nc(c(o1)C)CN1[C@@H]2C[C@H](C1)CCC2)c1c(ccs1)C
• Canonical SMILES: Cc1oc(nc1CN1C[C@H]2C[C@@H]1CCC2)c1sccc1C
• InChI: InChI=1S/C17H22N2OS/c1-11-6-7-21-16(11)17-18-15(12(2)20-17)10-19-9-13-4-3-5-14(19)8-13/h6-7,13-14H,3-5,8-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: RNTWDVDCFGRYNW-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.81614655
• LogD (pH = 7.4): 2.5657923
• Log P: 3.6990488
• 摩尔折射率: 96.1235 cm^3
• 极化性: 33.574696 Å^3
• 极化表面积: 29.27 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: 3.8
• LOG S: -3.35
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3