N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 227828
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H26N4O/c22-17(16-13-6-3-7-14(13)19-20-16)18-11-12-5-4-10-21-9-2-1-8-15(12)21/h12,15H,1-11H2,(H,18,22)(H,19,20)/t12-,15+/m0/s1
• InChIKey: IYOACTFZIFFILK-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

登记号

• PubChem SID: 164283738
• PubChem CID: 71754946

理论计算性质

• Acid pKa: 13.431073
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3973944
• LogD (pH = 7.4): -0.010765143
• Log P: 1.9484725
• 摩尔折射率: 88.2437 cm^3
• 极化性: 33.10556 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds