3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine

• ChemBase编号: 862703
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C15H20N6O/c1-9-6-10(2)21-13(17-18-15(21)16-9)14(22)20-7-11-4-5-19(3)12(11)8-20/h6,11-12H,4-5,7-8H2,1-3H3/t11-,12+/m0/s1
• InChIKey: HWTIFUSRDBOWAX-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
• IUPAC传统名: 3-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
• 别名: 5,7-dimethyl-3-{[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]carbonyl}[1,2,4]triazolo[4,3-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8724532
• LogD (pH = 7.4): -2.099673
• Log P: -1.1740509
• 摩尔折射率: 86.3665 cm^3
• 极化性: 30.898924 Å^3
• 极化表面积: 66.63 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: 5
• 质子供体: 0
• Log P: -0.34
• LOG S: -2.41
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 1