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

• ChemBase编号: 226924
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1(nnnc1)[C@H](C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)c1ccccc1
• Canonical SMILES: O=C([C@@H](n1cnnn1)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H26N6O/c26-19(18(25-14-21-22-23-25)15-7-2-1-3-8-15)20-13-16-9-6-12-24-11-5-4-10-17(16)24/h1-3,7-8,14,16-18H,4-6,9-13H2,(H,20,26)/t16-,17+,18-/m0/s1
• InChIKey: AZXUDBMIGOQMQW-KSZLIROESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282834
• PubChem CID: 71754069

理论计算性质

• Acid pKa: 15.11874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7502718
• LogD (pH = 7.4): -0.43068755
• Log P: 1.6229547
• 摩尔折射率: 112.6785 cm^3
• 极化性: 38.36169 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 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