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

• ChemBase编号: 220558
• 分子式: C18H23ClN6O
• 平均质量: 374.86782
• 单一同位素质量: 374.16218707
• SMILES: n1(nnnc1)c1cc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)c(cc1)Cl
• Canonical SMILES: O=C(c1cc(ccc1Cl)n1cnnn1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H23ClN6O/c19-16-7-6-14(25-12-21-22-23-25)10-15(16)18(26)20-11-13-4-3-9-24-8-2-1-5-17(13)24/h6-7,10,12-13,17H,1-5,8-9,11H2,(H,20,26)/t13-,17+/m0/s1
• InChIKey: BCZKYLBFKNXXNI-SUMWQHHRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276468
• PubChem CID: 42506550

理论计算性质

• Acid pKa: 13.646064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2289956
• LogD (pH = 7.4): 0.13183492
• Log P: 2.128128
• 摩尔折射率: 103.7553 cm^3
• 极化性: 38.874462 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: Rare Derivatives of Natural Compounds