(2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 514378
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1nnc(o1)C
• Canonical SMILES: Cc1nnc(o1)CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N4O3/c1-12-21-22-18(27-12)10-24-9-15(14-2-3-16-17(8-14)26-11-25-16)20-19(24)13-4-6-23(20)7-5-13/h2-3,8,13,15,19-20H,4-7,9-11H2,1H3/t15-,19-,20-/m1/s1
• InChIKey: JUWPNQJFBFSFQW-CDHQVMDDSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-(1,3-benzodioxol-5-yl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2577415
• LogD (pH = 7.4): -0.4745401
• Log P: 0.65252537
• 摩尔折射率: 100.1092 cm^3
• 极化性: 38.48238 Å^3
• 极化表面积: 63.86 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: 7
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.55
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 3