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

• ChemBase编号: 653399
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C15H19N5O/c1-10-12(7-16-14-3-5-17-20(10)14)15(21)19-8-11-4-6-18(2)13(11)9-19/h3,5,7,11,13H,4,6,8-9H2,1-2H3/t11-,13+/m0/s1
• InChIKey: RXIIKJJDLBYDRF-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.59417
• LogD (pH = 7.4): -0.82235736
• Log P: 0.12316343
• 摩尔折射率: 91.0656 cm^3
• 极化性: 29.96216 Å^3
• 极化表面积: 53.74 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: -0.31
• LOG S: -2.33
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 1