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

• ChemBase编号: 710185
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1(c2nc(nc(c2)C)N)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: Cc1cc(nc(n1)N)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N5O2/c1-12-8-18(24-21(22)23-12)26-10-15(14-2-3-16-17(9-14)28-11-27-16)20-19(26)13-4-6-25(20)7-5-13/h2-3,8-9,13,15,19-20H,4-7,10-11H2,1H3,(H2,22,23,24)/t15-,19+,20+/m0/s1
• InChIKey: DBQZLKDWSPWKLQ-CWFSZBLJSA-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]-6-methylpyrimidin-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]-6-methylpyrimidin-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]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.01419
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2804594
• LogD (pH = 7.4): 0.6413623
• Log P: 2.293679
• 摩尔折射率: 107.5175 cm^3
• 极化性: 40.47836 Å^3
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.47
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 2