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

• ChemBase编号: 227279
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1(c2c(C(=O)NC[C@H]3[C@@H]4N(CCC3)CCCC4)ccc(c2C)C)nnnc1
• Canonical SMILES: O=C(c1ccc(c(c1n1cnnn1)C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H28N6O/c1-14-8-9-17(19(15(14)2)26-13-22-23-24-26)20(27)21-12-16-6-5-11-25-10-4-3-7-18(16)25/h8-9,13,16,18H,3-7,10-12H2,1-2H3,(H,21,27)/t16-,18+/m0/s1
• InChIKey: UEDDFTISKWITJA-FUHWJXTLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283189
• PubChem CID: 71754409

理论计算性质

• Acid pKa: 15.231493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8154169
• LogD (pH = 7.4): 0.5224887
• Log P: 2.5509262
• 摩尔折射率: 109.0329 cm^3
• 极化性: 40.50867 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