(3aR,7aS)-5-methyl-2-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 399929
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C16H18N4O/c1-11-3-4-12-9-19(10-13(12)7-11)16(21)14-8-15-17-5-2-6-20(15)18-14/h2-3,5-6,8,12-13H,4,7,9-10H2,1H3/t12-,13+/m1/s1
• InChIKey: XDKQIFDOEIWYRV-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-5-methyl-2-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-5-methyl-2-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: 2-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7794092
• LogD (pH = 7.4): 1.7794095
• Log P: 1.7794095
• 摩尔折射率: 91.556 cm^3
• 极化性: 30.108816 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.97
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 1