4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 583221
• 分子式: C16H32N4O2S
• 平均质量: 344.51588
• 单一同位素质量: 344.22459728
• SMILES: S(=O)(=O)(N1CCN(C[C@H]2[C@@H]3N(CCC2)CCCC3)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C16H32N4O2S/c1-17(2)23(21,22)20-12-10-18(11-13-20)14-15-6-5-9-19-8-4-3-7-16(15)19/h15-16H,3-14H2,1-2H3/t15-,16+/m0/s1
• InChIKey: MEKWNLVCHHOBMO-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC传统名: 4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-N,N-dimethylpiperazine-1-sulfonamide
• 别名: N,N-dimethyl-4-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]piperazine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.137124
• LogD (pH = 7.4): -1.7289575
• Log P: 0.18961672
• 摩尔折射率: 94.461 cm^3
• 极化性: 37.906376 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -1.98
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 2