(1S,5R)-6-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase编号: 588848
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: c1(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)nc(oc1)COc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H26N2O5/c1-21(2)7-14-8-22(3,11-21)12-24(14)20(25)16-9-27-19(23-16)10-26-15-4-5-17-18(6-15)29-13-28-17/h4-6,9,14H,7-8,10-13H2,1-3H3/t14-,22-/m1/s1
• InChIKey: XKQOTVLERWREEX-JLCFBVMHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-6-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• 别名: (1S*,5R*)-6-({2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0733905
• LogD (pH = 7.4): 3.0733905
• Log P: 3.0733905
• 摩尔折射率: 104.0119 cm^3
• 极化性: 40.732384 Å^3
• 极化表面积: 74.03 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: 6
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.46
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 4