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

• ChemBase编号: 591471
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: n1nc(sc1CNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H28N4OS/c1-2-16-19-20-17(23-16)12-18-15(22)9-8-13-6-5-11-21-10-4-3-7-14(13)21/h13-14H,2-12H2,1H3,(H,18,22)/t13-,14+/m0/s1
• InChIKey: FBXNEFPHEVTJOQ-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7102436
• LogD (pH = 7.4): -0.5030196
• Log P: 1.6975569
• 摩尔折射率: 94.3386 cm^3
• 极化性: 36.07456 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: 1.85
• LOG S: -3.23
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6