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

• ChemBase编号: 463498
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(n[nH]c2c1CCC2)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)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C15H23N5O/c1-19-5-6-20-8-10(7-11(20)9-19)16-15(21)14-12-3-2-4-13(12)17-18-14/h10-11H,2-9H2,1H3,(H,16,21)(H,17,18)/t10-,11-/m0/s1
• InChIKey: JIEAVPMCOPXLRR-QWRGUYRKSA-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]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.03024
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5431275
• LogD (pH = 7.4): -0.80248684
• Log P: 0.38310874
• 摩尔折射率: 82.5672 cm^3
• 极化性: 30.957668 Å^3
• 极化表面积: 64.26 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: 2
• Log P: -1.06
• LOG S: -1.72
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 2