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

• ChemBase编号: 226852
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(nc(CC(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cs1)n1cccc1
• Canonical SMILES: O=C(Cc1csc(n1)n1cccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H26N4OS/c24-18(12-16-14-25-19(21-16)23-9-3-4-10-23)20-13-15-6-5-11-22-8-2-1-7-17(15)22/h3-4,9-10,14-15,17H,1-2,5-8,11-13H2,(H,20,24)/t15-,17+/m0/s1
• InChIKey: GXJZVPIVHCGWJO-DOTOQJQBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282762
• PubChem CID: 71754000

理论计算性质

• Acid pKa: 15.7256565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1166378
• LogD (pH = 7.4): 0.40866375
• Log P: 2.4704
• 摩尔折射率: 110.1291 cm^3
• 极化性: 38.794235 Å^3
• 极化表面积: 50.16 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