N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 680190
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C17H27N5O/c1-20-7-8-22-10-12(9-13(22)11-20)18-17(23)16-14-5-3-4-6-15(14)21(2)19-16/h12-13H,3-11H2,1-2H3,(H,18,23)/t12-,13-/m0/s1
• InChIKey: QODGBEIJGKHHHQ-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.403451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9738613
• LogD (pH = 7.4): -0.232954
• Log P: 0.9513535
• 摩尔折射率: 102.3842 cm^3
• 极化性: 34.55424 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.55
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 2