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

• ChemBase编号: 744857
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: c1(nc(c(o1)C)CN1[C@@H]2C[C@H](C1)CCC2)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1C[C@H]2C[C@@H]1CCC2)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C19H21ClN2O3/c1-11-16(9-22-8-12-3-2-4-13(22)5-12)21-19(25-11)14-6-17-18(7-15(14)20)24-10-23-17/h6-7,12-13H,2-5,8-10H2,1H3/t12-,13+/m1/s1
• InChIKey: UDSVDQWZKVGRBL-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-{[2-(6-chloro-1,3-benzodioxol-5-yl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5839708
• LogD (pH = 7.4): 2.2774968
• Log P: 3.6357574
• 摩尔折射率: 104.7641 cm^3
• 极化性: 37.510212 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -2.67
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3