(3S,4S)-4-[4-(2-fluoro-4-methanesulfonylphenyl)piperazin-1-yl]-1-methylpyrrolidin-3-ol

• ChemBase编号: 674441
• 分子式: C16H24FN3O3S
• 平均质量: 357.4434632
• 单一同位素质量: 357.15224086
• SMILES: S(=O)(=O)(c1cc(c(N2CCN([C@@H]3[C@H](CN(C3)C)O)CC2)cc1)F)C
• Canonical SMILES: CN1C[C@@H]([C@H](C1)N1CCN(CC1)c1ccc(cc1F)S(=O)(=O)C)O
• InChI: InChI=1S/C16H24FN3O3S/c1-18-10-15(16(21)11-18)20-7-5-19(6-8-20)14-4-3-12(9-13(14)17)24(2,22)23/h3-4,9,15-16,21H,5-8,10-11H2,1-2H3/t15-,16-/m0/s1
• InChIKey: ZTGUUBLNTWFAIG-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[4-(2-fluoro-4-methanesulfonylphenyl)piperazin-1-yl]-1-methylpyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-[4-(2-fluoro-4-methanesulfonylphenyl)piperazin-1-yl]-1-methylpyrrolidin-3-ol
• 别名: (3S*,4S*)-4-{4-[2-fluoro-4-(methylsulfonyl)phenyl]-1-piperazinyl}-1-methyl-3-pyrrolidinol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -0.62
• 极化表面积: 64.09 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.1860895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8234692
• LogD (pH = 7.4): -1.1121532
• Log P: 0.18797144
• 摩尔折射率: 92.4395 cm^3
• 极化性: 35.955402 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3