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

• ChemBase编号: 220819
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1(nnnc1)c1c(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cccc1
• Canonical SMILES: O=C(c1ccccc1n1cnnn1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H24N6O/c25-18(15-7-1-2-9-17(15)24-13-20-21-22-24)19-12-14-6-5-11-23-10-4-3-8-16(14)23/h1-2,7,9,13-14,16H,3-6,8,10-12H2,(H,19,25)/t14-,16+/m0/s1
• InChIKey: XKWMAKMKQZZNTL-GOEBONIOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276729
• PubChem CID: 42506884

理论计算性质

• Acid pKa: 14.928376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8386037
• LogD (pH = 7.4): -0.49139863
• Log P: 1.5240834
• 摩尔折射率: 98.9505 cm^3
• 极化性: 36.982048 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