N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 220831
• 分子式: C21H26FN3OS
• 平均质量: 387.5140432
• 单一同位素质量: 387.17806169
• SMILES: c1(sc(nc1C)c1c(F)cccc1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1sc(nc1C)c1ccccc1F)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H26FN3OS/c1-14-19(27-21(24-14)16-8-2-3-9-17(16)22)20(26)23-13-15-7-6-12-25-11-5-4-10-18(15)25/h2-3,8-9,15,18H,4-7,10-13H2,1H3,(H,23,26)/t15-,18+/m0/s1
• InChIKey: YLTOHZVDYJFKAP-MAUKXSAKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276741
• PubChem CID: 42506896

理论计算性质

• Acid pKa: 13.934312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23289919
• LogD (pH = 7.4): 1.6239564
• Log P: 3.5767336
• 摩尔折射率: 116.9176 cm^3
• 极化性: 41.141903 Å^3
• 极化表面积: 45.23 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