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

• ChemBase编号: 226461
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1(nnnc1C)c1cc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1nnnc1C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H26N6O/c1-14-21-22-23-25(14)17-8-4-6-15(12-17)19(26)20-13-16-7-5-11-24-10-3-2-9-18(16)24/h4,6,8,12,16,18H,2-3,5,7,9-11,13H2,1H3,(H,20,26)/t16-,18+/m0/s1
• InChIKey: VEXHUWZHZDAMNO-FUHWJXTLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282371
• PubChem CID: 71753626

理论计算性质

• Acid pKa: 15.08912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7193379
• LogD (pH = 7.4): -0.38180187
• Log P: 1.647148
• 摩尔折射率: 103.3912 cm^3
• 极化性: 38.738106 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