N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 227582
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H28N4O/c23-18(17-14-7-1-2-8-15(14)20-21-17)19-12-13-6-5-11-22-10-4-3-9-16(13)22/h13,16H,1-12H2,(H,19,23)(H,20,21)/t13-,16+/m0/s1
• InChIKey: OUDKAHUINJKWAO-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

登记号

• PubChem SID: 164283492
• PubChem CID: 71754710

理论计算性质

• Acid pKa: 13.435685
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9528316
• LogD (pH = 7.4): 0.43378472
• Log P: 2.3930411
• 摩尔折射率: 92.8447 cm^3
• 极化性: 34.945194 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