(3S,4S)-N-benzyl-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-sulfonamide

• ChemBase编号: 570951
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: S(=O)(=O)(N1C[C@H](N2CCN(CC2)C)[C@H](C1)O)NCc1ccccc1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C16H26N4O3S/c1-18-7-9-19(10-8-18)15-12-20(13-16(15)21)24(22,23)17-11-14-5-3-2-4-6-14/h2-6,15-17,21H,7-13H2,1H3/t15-,16-/m0/s1
• InChIKey: GEONVVDLHIAQQI-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-benzyl-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-sulfonamide
• IUPAC传统名: (3S,4S)-N-benzyl-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-sulfonamide
• 别名: (3S*,4S*)-N-benzyl-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.80371
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.742429
• LogD (pH = 7.4): -1.013333
• Log P: -0.4721313
• 摩尔折射率: 93.8772 cm^3
• 极化性: 37.8051 Å^3
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.32
• LOG S: -0.96
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 3