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

• ChemBase编号: 772967
• 分子式: C19H26N2OS
• 平均质量: 330.48754
• 单一同位素质量: 330.17658446
• SMILES: c1(nc(c(o1)C)CN1[C@H]2C[C@@](C1)(CC(C2)(C)C)C)c1cscc1
• Canonical SMILES: Cc1oc(nc1CN1C[C@@]2(C[C@H]1CC(C2)(C)C)C)c1cscc1
• InChI: InChI=1S/C19H26N2OS/c1-13-16(20-17(22-13)14-5-6-23-10-14)9-21-12-19(4)8-15(21)7-18(2,3)11-19/h5-6,10,15H,7-9,11-12H2,1-4H3/t15-,19-/m1/s1
• InChIKey: WSMSBUMRBYFLCA-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-6-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-1,3,3-trimethyl-6-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• 别名: (1S*,5R*)-1,3,3-trimethyl-6-{[5-methyl-2-(3-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): 0.9681504
• LogD (pH = 7.4): 2.5750763
• Log P: 4.1539884
• 摩尔折射率: 104.72 cm^3
• 极化性: 37.338814 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: 4.95
• LOG S: -4.08
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3