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

• ChemBase编号: 423674
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(c2nc(on2)C(C)C)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: CC(c1onc(n1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H26N4O3/c1-12(2)20-22-21(23-28-20)25-10-15(14-3-4-16-17(9-14)27-11-26-16)19-18(25)13-5-7-24(19)8-6-13/h3-4,9,12-13,15,18-19H,5-8,10-11H2,1-2H3/t15-,18+,19+/m0/s1
• InChIKey: KLCUMEVWXSRUAD-KFKAGJAMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(5-isopropyl-1,2,4-oxadiazol-3-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(5-isopropyl-1,2,4-oxadiazol-3-yl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9748169
• LogD (pH = 7.4): 2.7282164
• Log P: 3.3649
• 摩尔折射率: 105.506 cm^3
• 极化性: 39.93527 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: 6
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.18
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 3