(3aR,7aS)-5-methyl-2-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 684332
• 分子式: C22H24N4
• 平均质量: 344.45276
• 单一同位素质量: 344.20009679
• SMILES: c12c(cnn1cc(cn2)CN1C[C@H]2[C@@H](C1)CC=C(C2)C)c1ccccc1
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C22H24N4/c1-16-7-8-19-14-25(15-20(19)9-16)12-17-10-23-22-21(11-24-26(22)13-17)18-5-3-2-4-6-18/h2-7,10-11,13,19-20H,8-9,12,14-15H2,1H3/t19-,20+/m1/s1
• InChIKey: SFMANXXHZIWARE-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-5-methyl-2-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-5-methyl-2-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: 6-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]methyl}-3-phenylpyrazolo[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): 0.34153628
• LogD (pH = 7.4): 1.7351353
• Log P: 3.6841888
• 摩尔折射率: 116.7351 cm^3
• 极化性: 41.657333 Å^3
• 极化表面积: 33.43 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: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.38
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 3