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

• ChemBase编号: 500144
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: n1nc(sc1CCNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: O=C(CC[C@@H]1CCCN2[C@@H]1CCCC2)NCCc1nnc(s1)C
• InChI: InChI=1S/C17H28N4OS/c1-13-19-20-17(23-13)9-10-18-16(22)8-7-14-5-4-12-21-11-3-2-6-15(14)21/h14-15H,2-12H2,1H3,(H,18,22)/t14-,15+/m0/s1
• InChIKey: BHSBMZFOKLEUTA-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.414315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1737685
• LogD (pH = 7.4): -0.96654606
• Log P: 1.2340337
• 摩尔折射率: 94.4111 cm^3
• 极化性: 36.074043 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: 1.49
• LOG S: -2.93
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6