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

• ChemBase编号: 643820
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: c1(nc(c(o1)C)CN1[C@@H]2C[C@H](C1)CCC2)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C23H26N2O2/c1-15-21(14-25-13-16-6-5-7-17(25)12-16)24-23(27-15)20-10-11-22(26-2)19-9-4-3-8-18(19)20/h3-4,8-11,16-17H,5-7,12-14H2,1-2H3/t16-,17+/m1/s1
• InChIKey: QOOWIAJNWXGWRQ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-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): 1.0570337
• LogD (pH = 7.4): 2.6661808
• Log P: 4.240285
• 摩尔折射率: 117.1058 cm^3
• 极化性: 43.228672 Å^3
• 极化表面积: 38.5 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: 4.67
• LOG S: -3.97
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3