6-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 786174
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n12c(=O)c(C(=O)N3C[C@H]4[C@@H](C3)CC=C(C4)C)c[nH]c1cc(n2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C17H20N4O2/c1-10-3-4-12-8-20(9-13(12)5-10)16(22)14-7-18-15-6-11(2)19-21(15)17(14)23/h3,6-7,12-13,18H,4-5,8-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: BASOYUKBPITRJD-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-6-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}pyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.883508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90718156
• LogD (pH = 7.4): 0.9070479
• Log P: 0.90718347
• 摩尔折射率: 88.3909 cm^3
• 极化性: 32.58757 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 0.88
• LOG S: -2.23
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 1