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

• ChemBase编号: 220591
• 分子式: C22H29N3O2S
• 平均质量: 399.54956
• 单一同位素质量: 399.19804818
• SMILES: c1(sc(nc1C)c1cc(OC)ccc1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1cccc(c1)c1nc(c(s1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C22H29N3O2S/c1-15-20(28-22(24-15)16-7-5-9-18(13-16)27-2)21(26)23-14-17-8-6-12-25-11-4-3-10-19(17)25/h5,7,9,13,17,19H,3-4,6,8,10-12,14H2,1-2H3,(H,23,26)/t17-,19+/m0/s1
• InChIKey: ZLIOQFUWHUSKEL-PKOBYXMFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276501
• PubChem CID: 42506591

理论计算性质

• Acid pKa: 14.096584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06926743
• LogD (pH = 7.4): 1.317906
• Log P: 3.2763603
• 摩尔折射率: 123.1644 cm^3
• 极化性: 43.99023 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 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