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

• ChemBase编号: 221182
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: n1c(scc1CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1scc(n1)CC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H31N3O3S/c1-28-20-9-8-16(12-21(20)29-2)23-25-18(15-30-23)13-22(27)24-14-17-6-5-11-26-10-4-3-7-19(17)26/h8-9,12,15,17,19H,3-7,10-11,13-14H2,1-2H3,(H,24,27)/t17-,19+/m0/s1
• InChIKey: CIGXKYOEWKEYLD-PKOBYXMFSA-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-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide

登记号

• PubChem SID: 164277092
• PubChem CID: 42507313

理论计算性质

• Acid pKa: 15.191741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15248314
• LogD (pH = 7.4): 1.1672506
• Log P: 3.2208953
• 摩尔折射率: 128.9314 cm^3
• 极化性: 46.78957 Å^3
• 极化表面积: 63.69 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