N-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-N'-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]ethanediamide

• ChemBase编号: 224259
• 分子式: C20H27N7O2
• 平均质量: 397.47408
• 单一同位素质量: 397.22262314
• SMILES: n1c(nnn1C)c1ccc(NC(=O)C(=O)NC[C@H]2C3N(CCC2)CCCC3)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)NC(=O)C(=O)NC[C@@H]1CCCN2C1CCCC2
• InChI: InChI=1S/C20H27N7O2/c1-26-24-18(23-25-26)14-7-9-16(10-8-14)22-20(29)19(28)21-13-15-5-4-12-27-11-3-2-6-17(15)27/h7-10,15,17H,2-6,11-13H2,1H3,(H,21,28)(H,22,29)/t15-,17?/m0/s1
• InChIKey: RNDGGVVCKSXABU-MYJWUSKBSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-N'-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]ethanediamide
• IUPAC传统名: N-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]-N'-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]ethanediamide

登记号

• PubChem SID: 164280169
• PubChem CID: 51052245

理论计算性质

• Acid pKa: 10.916719
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2882211
• LogD (pH = 7.4): 0.10443792
• Log P: 2.026499
• 摩尔折射率: 133.9955 cm^3
• 极化性: 42.009872 Å^3
• 极化表面积: 105.04 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