3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]propanamide

• ChemBase编号: 650361
• 分子式: C19H31N3OS
• 平均质量: 349.53394
• 单一同位素质量: 349.21878363
• SMILES: n1c(c(sc1CC)CNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: CCc1nc(c(s1)CNC(=O)CC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C19H31N3OS/c1-3-19-21-14(2)17(24-19)13-20-18(23)10-9-15-7-6-12-22-11-5-4-8-16(15)22/h15-16H,3-13H2,1-2H3,(H,20,23)/t15-,16+/m0/s1
• InChIKey: RVACWKSGNPRUJC-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]propanamide
• 别名: N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.646757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.637108
• LogD (pH = 7.4): 0.5713511
• Log P: 2.7719467
• 摩尔折射率: 99.2644 cm^3
• 极化性: 38.678295 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.34
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6