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

• ChemBase编号: 220707
• 分子式: C24H33N3O4S
• 平均质量: 459.60152
• 单一同位素质量: 459.21917755
• SMILES: c1(sc(nc1C)c1cc(c(c(c1)OC)OC)OC)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nc(c(s1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C24H33N3O4S/c1-15-22(23(28)25-14-16-8-7-11-27-10-6-5-9-18(16)27)32-24(26-15)17-12-19(29-2)21(31-4)20(13-17)30-3/h12-13,16,18H,5-11,14H2,1-4H3,(H,25,28)/t16-,18+/m0/s1
• InChIKey: XBEGAANAXFJHLU-FUHWJXTLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276617
• PubChem CID: 42506722

理论计算性质

• Acid pKa: 14.102261
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.38468716
• LogD (pH = 7.4): 1.002318
• Log P: 2.9610178
• 摩尔折射率: 136.0908 cm^3
• 极化性: 49.044193 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 7
• 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