3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 478497
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C16H24N4O/c1-18-8-7-11-9-20(10-14(11)18)16(21)15-12-5-3-4-6-13(12)17-19(15)2/h11,14H,3-10H2,1-2H3/t11-,14+/m0/s1
• InChIKey: GBXQTWYDVCFTSH-SMDDNHRTSA-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]-2-methyl-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-2-methyl-4,5,6,7-tetrahydroindazole
• 别名: 2-methyl-3-{[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]carbonyl}-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8638034
• LogD (pH = 7.4): -0.097550586
• Log P: 0.91790664
• 摩尔折射率: 94.0396 cm^3
• 极化性: 31.183838 Å^3
• 极化表面积: 41.37 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: 0
• Log P: -0.11
• LOG S: -2.52
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 1