N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-bromo-2-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 227227
• 分子式: C18H23BrN6O
• 平均质量: 419.31882
• 单一同位素质量: 418.11167139
• SMILES: c1(c(n2nnnc2)ccc(c1)Br)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Brc1ccc(c(c1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)n1cnnn1
• InChI: InChI=1S/C18H23BrN6O/c19-14-6-7-17(25-12-21-22-23-25)15(10-14)18(26)20-11-13-4-3-9-24-8-2-1-5-16(13)24/h6-7,10,12-13,16H,1-5,8-9,11H2,(H,20,26)/t13-,16+/m0/s1
• InChIKey: VCAFVKVZUMCCOR-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-bromo-2-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-bromo-2-(1,2,3,4-tetrazol-1-yl)benzamide

登记号

• PubChem SID: 164283137
• PubChem CID: 71754358

理论计算性质

• Acid pKa: 14.581791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0671369
• LogD (pH = 7.4): 0.28679296
• Log P: 2.292836
• 摩尔折射率: 106.5733 cm^3
• 极化性: 39.765953 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 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