(1R,5S)-8-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,8-diazabicyclo[3.2.1]octane

• ChemBase编号: 605389
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)CN1[C@H]2CC[C@@H]1CNC2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)CN1[C@@H]2CNC[C@H]1CC2)C
• InChI: InChI=1S/C19H23N3O4/c1-11-15(9-22-13-3-4-14(22)8-20-7-13)21-19(26-11)12-5-16(23-2)18-17(6-12)24-10-25-18/h5-6,13-14,20H,3-4,7-10H2,1-2H3/t13-,14+
• InChIKey: GUEYJAZQKLLFMH-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-8-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,8-diazabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-8-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,8-diazabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-8-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,8-diazabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5625507
• LogD (pH = 7.4): -0.34887236
• Log P: 1.6173029
• 摩尔折射率: 104.9061 cm^3
• 极化性: 37.82713 Å^3
• 极化表面积: 68.99 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: 7
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.69
• 极化表面积: 68.99 Å^2
• 可自由旋转的化学键: 4