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

• ChemBase编号: 227990
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c12c(n[nH]c1c1c(CC2)cccc1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCc1c2cccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H28N4O/c27-22(23-14-16-7-5-13-26-12-4-3-9-19(16)26)21-18-11-10-15-6-1-2-8-17(15)20(18)24-25-21/h1-2,6,8,16,19H,3-5,7,9-14H2,(H,23,27)(H,24,25)/t16-,19+/m0/s1
• InChIKey: VJJDWCRSDQHGAV-QFBILLFUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283900
• PubChem CID: 71755109

理论计算性质

• Acid pKa: 12.504905
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.03678827
• LogD (pH = 7.4): 1.354278
• Log P: 3.3070366
• 摩尔折射率: 108.6249 cm^3
• 极化性: 42.21557 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