3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 736859
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C15H23N5O/c1-18-5-4-12-11(8-18)14(17-16-12)15(21)20-7-10-3-6-19(2)13(10)9-20/h10,13H,3-9H2,1-2H3,(H,16,17)/t10-,13+/m0/s1
• InChIKey: ZGXKGXPKRJNTIW-GXFFZTMASA-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-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-methyl-3-{[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.907944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5982614
• LogD (pH = 7.4): -1.4462194
• Log P: -0.51815975
• 摩尔折射率: 83.3559 cm^3
• 极化性: 31.029842 Å^3
• 极化表面积: 55.47 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: 1
• Log P: -1.8
• LOG S: -1.08
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 1