ethyl 6-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-ylmethyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase编号: 740110
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c12c(cnn1cc(cn2)CN1C[C@@H]2[C@H](C1)CC=CC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1ncc(c2)CN1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C18H22N4O2/c1-2-24-18(23)16-8-20-22-10-13(7-19-17(16)22)9-21-11-14-5-3-4-6-15(14)12-21/h3-4,7-8,10,14-15H,2,5-6,9,11-12H2,1H3/t14-,15+
• InChIKey: XADRTYCJYZSFTC-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-ylmethyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC传统名: ethyl 6-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-ylmethyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• 别名: ethyl 6-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylmethyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0663747
• LogD (pH = 7.4): 0.5081702
• Log P: 2.1538873
• 摩尔折射率: 104.0908 cm^3
• 极化性: 35.06539 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -1.68
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5