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

• ChemBase编号: 221092
• 分子式: C21H28N4O3S2
• 平均质量: 448.60202
• 单一同位素质量: 448.16028278
• SMILES: S(=O)(=O)(Nc1nc(c(s1)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)c1ccccc1
• Canonical SMILES: O=C(c1nc(sc1C)NS(=O)(=O)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H28N4O3S2/c1-15-19(23-21(29-15)24-30(27,28)17-9-3-2-4-10-17)20(26)22-14-16-8-7-13-25-12-6-5-11-18(16)25/h2-4,9-10,16,18H,5-8,11-14H2,1H3,(H,22,26)(H,23,24)/t16-,18+/m0/s1
• InChIKey: ZMCNYETUWKPMMC-FUHWJXTLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277002
• PubChem CID: 29147056

理论计算性质

• Acid pKa: 6.781331
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.77648455
• LogD (pH = 7.4): 1.9427631
• Log P: 2.0286996
• 摩尔折射率: 118.2138 cm^3
• 极化性: 46.106804 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