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

• ChemBase编号: 650218
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(n2c(nn1)nc(cc2)C)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)c1nnc2n1ccc(n2)C
• InChI: InChI=1S/C16H19N5O/c1-10-3-4-12-8-20(9-13(12)7-10)15(22)14-18-19-16-17-11(2)5-6-21(14)16/h3,5-6,12-13H,4,7-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: COGBWLVEGBCCBU-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09634446
• LogD (pH = 7.4): 0.09634488
• Log P: 0.09634489
• 摩尔折射率: 87.2289 cm^3
• 极化性: 31.034573 Å^3
• 极化表面积: 63.39 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: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.64
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 1