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

• ChemBase编号: 220578
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: c1(sc(nc1C)c1cc(c(cc1)OC)OC)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(s1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C23H31N3O3S/c1-15-21(30-23(25-15)16-9-10-19(28-2)20(13-16)29-3)22(27)24-14-17-7-6-12-26-11-5-4-8-18(17)26/h9-10,13,17-18H,4-8,11-12,14H2,1-3H3,(H,24,27)/t17-,18+/m0/s1
• InChIKey: YOWOTYHUUSTJRO-ZWKOTPCHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276488
• PubChem CID: 42506578

理论计算性质

• Acid pKa: 14.125612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22728534
• LogD (pH = 7.4): 1.1591321
• Log P: 3.118689
• 摩尔折射率: 129.6276 cm^3
• 极化性: 46.512466 Å^3
• 极化表面积: 63.69 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