4-{[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 554703
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: S(=O)(=O)(c1ccc(CN2C[C@H](N3CCN(CC3)C)[C@H](C2)O)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1C[C@@H]([C@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C17H28N4O3S/c1-18-25(23,24)15-5-3-14(4-6-15)11-20-12-16(17(22)13-20)21-9-7-19(2)8-10-21/h3-6,16-18,22H,7-13H2,1-2H3/t16-,17-/m0/s1
• InChIKey: JOAMBVZFOZLJLF-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}-N-methylbenzenesulfonamide
• 别名: 4-{[(3S*,4S*)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.181905
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.227065
• LogD (pH = 7.4): -1.219492
• Log P: -0.1319793
• 摩尔折射率: 99.3882 cm^3
• 极化性: 39.60338 Å^3
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.67
• LOG S: 0.43
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 4