(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(3-ethyl-1H-pyrazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 418749
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: N1(C(=O)c2[nH]nc(c2)CC)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H26N4O3/c1-2-15-10-17(24-23-15)22(27)26-11-16(14-3-4-18-19(9-14)29-12-28-18)21-20(26)13-5-7-25(21)8-6-13/h3-4,9-10,13,16,20-21H,2,5-8,11-12H2,1H3,(H,23,24)/t16-,20+,21+/m0/s1
• InChIKey: WMMZPMREOMOXAG-ZLGUVYLKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(3-ethyl-1H-pyrazole-5-carbonyl)-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-ethyl-2H-pyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-[(3-ethyl-1H-pyrazol-5-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• Acid pKa: 9.782388
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2917794
• LogD (pH = 7.4): 1.4112809
• Log P: 1.8875413
• 摩尔折射率: 108.5283 cm^3
• 极化性: 41.568233 Å^3
• 极化表面积: 70.69 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: 1
• Log P: 1.72
• LOG S: -3.54
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 3