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

• ChemBase编号: 227101
• 分子式: C22H29N3O2S
• 平均质量: 399.54956
• 单一同位素质量: 399.19804818
• SMILES: n1c(scc1CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1scc(n1)CC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H29N3O2S/c1-27-19-8-4-6-16(12-19)22-24-18(15-28-22)13-21(26)23-14-17-7-5-11-25-10-3-2-9-20(17)25/h4,6,8,12,15,17,20H,2-3,5,7,9-11,13-14H2,1H3,(H,23,26)/t17-,20+/m0/s1
• InChIKey: XEPNXVRPAPTUDP-FXAWDEMLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283011
• PubChem CID: 71754238

理论计算性质

• Acid pKa: 15.40542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.005205389
• LogD (pH = 7.4): 1.3249221
• Log P: 3.3785665
• 摩尔折射率: 122.4682 cm^3
• 极化性: 44.269646 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 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