N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-5-bromopyridine-3-carboxamide

• ChemBase编号: 228029
• 分子式: C23H27BrN4O2
• 平均质量: 471.39008
• 单一同位素质量: 470.13173812
• SMILES: C(=O)(c1cc(Br)cnc1)Nc1ccc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1
• Canonical SMILES: Brc1cncc(c1)C(=O)Nc1ccc(cc1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H27BrN4O2/c24-19-12-18(13-25-15-19)23(30)27-20-8-6-16(7-9-20)22(29)26-14-17-4-3-11-28-10-2-1-5-21(17)28/h6-9,12-13,15,17,21H,1-5,10-11,14H2,(H,26,29)(H,27,30)/t17-,21+/m0/s1
• InChIKey: YKCQUERAHFTBKN-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-5-bromopyridine-3-carboxamide
• IUPAC传统名: N-(4-{[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]carbamoyl}phenyl)-5-bromopyridine-3-carboxamide

登记号

• PubChem SID: 164283939
• PubChem CID: 71755148

理论计算性质

• Acid pKa: 10.810159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23826382
• LogD (pH = 7.4): 1.0957778
• Log P: 2.9616404
• 摩尔折射率: 123.015 cm^3
• 极化性: 46.101547 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 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