4-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N,6-dimethylpyrimidin-2-amine

• ChemBase编号: 729362
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: N1(c2nc(nc(c2)C)NC)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: CNc1nc(C)cc(n1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H27N5O2/c1-13-9-19(25-22(23-2)24-13)27-11-16(15-3-4-17-18(10-15)29-12-28-17)21-20(27)14-5-7-26(21)8-6-14/h3-4,9-10,14,16,20-21H,5-8,11-12H2,1-2H3,(H,23,24,25)/t16-,20+,21+/m0/s1
• InChIKey: PPLQWVLNOKSRMC-ZLGUVYLKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-N,6-dimethylpyrimidin-2-amine
• IUPAC传统名: 4-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-N,6-dimethylpyrimidin-2-amine
• 别名: 4-[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-N,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.989208
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6647236
• LogD (pH = 7.4): 1.2236534
• Log P: 2.595383
• 摩尔折射率: 113.0109 cm^3
• 极化性: 42.316742 Å^3
• 极化表面积: 62.75 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: 2.57
• LOG S: -3.25
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 3