N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-methyl-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 226982
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: n1c(sc2c1ccc(C(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)c2)C
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H25N3OS/c1-13-21-16-8-7-14(11-18(16)24-13)19(23)20-12-15-5-4-10-22-9-3-2-6-17(15)22/h7-8,11,15,17H,2-6,9-10,12H2,1H3,(H,20,23)/t15-,17+/m0/s1
• InChIKey: HFCONKRIHKRQBF-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-methyl-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-methyl-1,3-benzothiazole-6-carboxamide

登记号

• PubChem SID: 164282892
• PubChem CID: 71754124

理论计算性质

• 极化性: 38.70211 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.673168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6142385
• LogD (pH = 7.4): 0.73113066
• Log P: 2.7499497
• 摩尔折射率: 97.527 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds