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

• ChemBase编号: 226879
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: c1(nc(sc1)NC1CC1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1csc(n1)NC1CC1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H26N4OS/c22-16(14-11-23-17(20-14)19-13-6-7-13)18-10-12-4-3-9-21-8-2-1-5-15(12)21/h11-13,15H,1-10H2,(H,18,22)(H,19,20)/t12-,15+/m0/s1
• InChIKey: CFLVVFOERBAJJH-SWLSCSKDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282789
• PubChem CID: 71754027

理论计算性质

• Acid pKa: 14.499682
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1876686
• LogD (pH = 7.4): 0.2082531
• Log P: 2.1538947
• 摩尔折射率: 93.7303 cm^3
• 极化性: 35.382225 Å^3
• 极化表面积: 57.26 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