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

• ChemBase编号: 220938
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(sc(c(n1)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)n1cccc1
• Canonical SMILES: O=C(c1sc(nc1C)n1cccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H26N4OS/c1-14-17(25-19(21-14)23-10-4-5-11-23)18(24)20-13-15-7-6-12-22-9-3-2-8-16(15)22/h4-5,10-11,15-16H,2-3,6-9,12-13H2,1H3,(H,20,24)/t15-,16+/m0/s1
• InChIKey: VJENJURUBXAXBH-JKSUJKDBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276848
• PubChem CID: 42507037

理论计算性质

• Acid pKa: 14.690776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.274798
• LogD (pH = 7.4): 0.28946653
• Log P: 2.2801
• 摩尔折射率: 110.8253 cm^3
• 极化性: 38.51901 Å^3
• 极化表面积: 50.16 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