N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 226923
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: n1c(scc1CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)c1ccccc1
• Canonical SMILES: O=C(Cc1csc(n1)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H27N3OS/c25-20(13-18-15-26-21(23-18)16-7-2-1-3-8-16)22-14-17-9-6-12-24-11-5-4-10-19(17)24/h1-3,7-8,15,17,19H,4-6,9-14H2,(H,22,25)/t17-,19+/m0/s1
• InChIKey: ITGJBAIBOCJYQR-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

登记号

• PubChem SID: 164282833
• PubChem CID: 71754068

理论计算性质

• Acid pKa: 15.68506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16286193
• LogD (pH = 7.4): 1.4825932
• Log P: 3.5362377
• 摩尔折射率: 116.005 cm^3
• 极化性: 41.754925 Å^3
• 极化表面积: 45.23 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