4-{[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 382193
• 分子式: C16H32N4O3S
• 平均质量: 360.51528
• 单一同位素质量: 360.2195119
• SMILES: S(=O)(=O)(N1CCN(C[C@]2([C@@H]3N(CCC2)CCCC3)O)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCN(CC1)C[C@]1(O)CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C16H32N4O3S/c1-17(2)24(22,23)20-12-10-18(11-13-20)14-16(21)7-5-9-19-8-4-3-6-15(16)19/h15,21H,3-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: KZMODFGJRAFVHH-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC传统名: 4-{[(1R,9aR)-1-hydroxy-octahydroquinolizin-1-yl]methyl}-N,N-dimethylpiperazine-1-sulfonamide
• 别名: 4-{[(1R,9aR)-1-hydroxyoctahydro-2H-quinolizin-1-yl]methyl}-N,N-dimethylpiperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 13.830353
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.371509
• LogD (pH = 7.4): -2.7549956
• Log P: -0.6214711
• 摩尔折射率: 95.7029 cm^3
• 极化性: 38.544586 Å^3
• 极化表面积: 67.33 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: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.89
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 2