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

• ChemBase编号: 221088
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: c1(sc(nc1C)c1ccccc1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1sc(nc1C)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H27N3OS/c1-15-19(26-21(23-15)16-8-3-2-4-9-16)20(25)22-14-17-10-7-13-24-12-6-5-11-18(17)24/h2-4,8-9,17-18H,5-7,10-14H2,1H3,(H,22,25)/t17-,18+/m0/s1
• InChIKey: CDDYZYIBFIQEGM-ZWKOTPCHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276998
• PubChem CID: 42507212

理论计算性质

• Acid pKa: 14.120991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08812141
• LogD (pH = 7.4): 1.4746792
• Log P: 3.4340315
• 摩尔折射率: 116.7012 cm^3
• 极化性: 41.472843 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