N-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 413905
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NCC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H28FN5O/c22-18-8-2-1-6-17(18)14-27-15-19(24-25-27)21(28)23-11-10-16-7-5-13-26-12-4-3-9-20(16)26/h1-2,6,8,15-16,20H,3-5,7,9-14H2,(H,23,28)/t16-,20+/m0/s1
• InChIKey: JSPFWZNHAZBMQK-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-{2-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.729734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2642163
• LogD (pH = 7.4): 0.69490266
• Log P: 3.087799
• 摩尔折射率: 118.4328 cm^3
• 极化性: 40.459515 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.43
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6