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

• ChemBase编号: 226770
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: n1(C2(C(=O)NC[C@H]3[C@@H]4N(CCC3)CCCC4)CCCCC2)nnnc1
• Canonical SMILES: O=C(C1(CCCCC1)n1cnnn1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H30N6O/c25-17(18(9-3-1-4-10-18)24-14-20-21-22-24)19-13-15-7-6-12-23-11-5-2-8-16(15)23/h14-16H,1-13H2,(H,19,25)/t15-,16+/m0/s1
• InChIKey: DHQZDECZJNWVTR-JKSUJKDBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282680
• PubChem CID: 71753922

理论计算性质

• Acid pKa: 15.24324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6592835
• LogD (pH = 7.4): -0.3396993
• Log P: 1.713943
• 摩尔折射率: 109.3746 cm^3
• 极化性: 37.262787 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