N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-4-yl]acetamide

• ChemBase编号: 221875
• 分子式: C24H33N3O4S
• 平均质量: 459.60152
• 单一同位素质量: 459.21917755
• SMILES: c1(nc(CC(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cs1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1scc(n1)CC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H33N3O4S/c1-29-20-11-17(12-21(30-2)23(20)31-3)24-26-18(15-32-24)13-22(28)25-14-16-7-6-10-27-9-5-4-8-19(16)27/h11-12,15-16,19H,4-10,13-14H2,1-3H3,(H,25,28)/t16-,19+/m0/s1
• InChIKey: XYUGVKPEXJHYJG-QFBILLFUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277785
• PubChem CID: 29148477

理论计算性质

• Acid pKa: 14.994091
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.31014004
• LogD (pH = 7.4): 1.0095797
• Log P: 3.0632238
• 摩尔折射率: 135.3946 cm^3
• 极化性: 49.319313 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 8
• 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