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

• ChemBase编号: 227694
• 分子式: C24H28BrN3O2
• 平均质量: 470.40202
• 单一同位素质量: 469.13648915
• SMILES: C(=O)(Nc1ccc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)C(=O)Nc1ccc(cc1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H28BrN3O2/c25-20-7-3-5-18(15-20)24(30)27-21-11-9-17(10-12-21)23(29)26-16-19-6-4-14-28-13-2-1-8-22(19)28/h3,5,7,9-12,15,19,22H,1-2,4,6,8,13-14,16H2,(H,26,29)(H,27,30)/t19-,22+/m0/s1
• InChIKey: GHERQZYTIGQOQT-SIKLNZKXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283604
• PubChem CID: 71754817

理论计算性质

• Acid pKa: 11.315555
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.97941273
• LogD (pH = 7.4): 2.3132641
• Log P: 4.2209616
• 摩尔折射率: 125.1719 cm^3
• 极化性: 46.957615 Å^3
• 极化表面积: 61.44 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