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

• ChemBase编号: 220598
• 分子式: C21H27ClN4O3S2
• 平均质量: 483.04708
• 单一同位素质量: 482.12131042
• SMILES: S(=O)(=O)(Nc1nc(c(s1)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)Nc1sc(c(n1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C21H27ClN4O3S2/c1-14-19(20(27)23-13-15-5-4-12-26-11-3-2-6-18(15)26)24-21(30-14)25-31(28,29)17-9-7-16(22)8-10-17/h7-10,15,18H,2-6,11-13H2,1H3,(H,23,27)(H,24,25)/t15-,18+/m0/s1
• InChIKey: HZXSYXJULHJHAR-MAUKXSAKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276508
• PubChem CID: 29147002

理论计算性质

• Acid pKa: 6.7801743
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.381445
• LogD (pH = 7.4): 2.546969
• Log P: 2.6327524
• 摩尔折射率: 123.0186 cm^3
• 极化性: 48.026245 Å^3
• 极化表面积: 91.4 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