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

• ChemBase编号: 547811
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: N1(c2nc(nc(c2)N)N)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: Nc1nc(N)nc(c1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N6O2/c21-16-8-17(24-20(22)23-16)26-9-13(12-1-2-14-15(7-12)28-10-27-14)19-18(26)11-3-5-25(19)6-4-11/h1-2,7-8,11,13,18-19H,3-6,9-10H2,(H4,21,22,23,24)/t13-,18+,19+/m0/s1
• InChIKey: PLYDDSMGNNISAF-MJXNMMHHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.07398
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.1249626
• LogD (pH = 7.4): 0.81184757
• Log P: 1.9278404
• 摩尔折射率: 107.9399 cm^3
• 极化性: 39.862595 Å^3
• 极化表面积: 102.76 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: 2
• Log P: 2.06
• LOG S: -2.73
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 2