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

• ChemBase编号: 220727
• 分子式: C21H26FN3OS
• 平均质量: 387.5140432
• 单一同位素质量: 387.17806169
• SMILES: n1c(scc1CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)c1ccc(cc1)F
• Canonical SMILES: O=C(Cc1csc(n1)c1ccc(cc1)F)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H26FN3OS/c22-17-8-6-15(7-9-17)21-24-18(14-27-21)12-20(26)23-13-16-4-3-11-25-10-2-1-5-19(16)25/h6-9,14,16,19H,1-5,10-13H2,(H,23,26)/t16-,19+/m0/s1
• InChIKey: LWRUYEAZPSHWLD-QFBILLFUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276637
• PubChem CID: 42506758

理论计算性质

• Acid pKa: 14.9776945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.305555
• LogD (pH = 7.4): 1.625295
• Log P: 3.6789396
• 摩尔折射率: 116.2214 cm^3
• 极化性: 41.40707 Å^3
• 极化表面积: 45.23 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