2-{5-[(1R,9aR)-octahydro-1H-quinolizin-1-yl]-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 350968
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(nc(nn1CCc1ccccc1)CC(=O)N)[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)[C@@H]1CCCN2[C@@H]1CCCC2)CCc1ccccc1
• InChI: InChI=1S/C21H29N5O/c22-19(27)15-20-23-21(17-9-6-13-25-12-5-4-10-18(17)25)26(24-20)14-11-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-15H2,(H2,22,27)/t17-,18-/m1/s1
• InChIKey: RZYQDSUTALHRII-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(1R,9aR)-octahydro-1H-quinolizin-1-yl]-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{5-[(1R,9aR)-octahydro-1H-quinolizin-1-yl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl}acetamide
• 别名: 2-[5-[(1R,9aR)-octahydro-2H-quinolizin-1-yl]-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.957234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24475418
• LogD (pH = 7.4): 1.4899173
• Log P: 2.8599937
• 摩尔折射率: 118.119 cm^3
• 极化性: 40.82604 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.89
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6