3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}propanamide

• ChemBase编号: 777972
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: c1(c(snn1)CNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)C(C)C
• Canonical SMILES: O=C(NCc1snnc1C(C)C)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H30N4OS/c1-13(2)18-16(24-21-20-18)12-19-17(23)9-8-14-6-5-11-22-10-4-3-7-15(14)22/h13-15H,3-12H2,1-2H3,(H,19,23)/t14-,15+/m0/s1
• InChIKey: ILRBOZNOVADQLT-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.206672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28598702
• LogD (pH = 7.4): 0.92123336
• Log P: 3.121813
• 摩尔折射率: 98.4878 cm^3
• 极化性: 37.922997 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.38
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6