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

• ChemBase编号: 227231
• 分子式: C22H29N3O2S
• 平均质量: 399.54956
• 单一同位素质量: 399.19804818
• SMILES: c1(sc(nc1C)c1ccc(cc1)OC)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccc(cc1)c1nc(c(s1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C22H29N3O2S/c1-15-20(28-22(24-15)16-8-10-18(27-2)11-9-16)21(26)23-14-17-6-5-13-25-12-4-3-7-19(17)25/h8-11,17,19H,3-7,12-14H2,1-2H3,(H,23,26)/t17-,19+/m0/s1
• InChIKey: FWKSQOBEUMDBTH-PKOBYXMFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283141
• PubChem CID: 71754362

理论计算性质

• Acid pKa: 14.148967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0698832
• LogD (pH = 7.4): 1.3159465
• Log P: 3.2763603
• 摩尔折射率: 123.1644 cm^3
• 极化性: 43.98651 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