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

• ChemBase编号: 226481
• 分子式: C21H26ClN3OS
• 平均质量: 403.96864
• 单一同位素质量: 403.14851115
• SMILES: c1(sc(nc1C)c1ccc(cc1)Cl)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Clc1ccc(cc1)c1nc(c(s1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C21H26ClN3OS/c1-14-19(27-21(24-14)15-7-9-17(22)10-8-15)20(26)23-13-16-5-4-12-25-11-3-2-6-18(16)25/h7-10,16,18H,2-6,11-13H2,1H3,(H,23,26)/t16-,18+/m0/s1
• InChIKey: DMLVUAPVRARYIC-FUHWJXTLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282391
• PubChem CID: 71753646

理论计算性质

• Acid pKa: 14.120037
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69217867
• LogD (pH = 7.4): 2.078764
• Log P: 4.0380764
• 摩尔折射率: 121.506 cm^3
• 极化性: 43.34076 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 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