2-{[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}benzoic acid

• ChemBase编号: 581547
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C[C@H](N2CCN(CC2)C)[C@H](C1)O)Cc1c(C(=O)O)cccc1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C17H25N3O3/c1-18-6-8-20(9-7-18)15-11-19(12-16(15)21)10-13-4-2-3-5-14(13)17(22)23/h2-5,15-16,21H,6-12H2,1H3,(H,22,23)/t15-,16-/m0/s1
• InChIKey: RMAFBCTXNSXYJS-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}benzoic acid
• 别名: 2-{[(3S*,4S*)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.221183
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.906905
• LogD (pH = 7.4): -2.3268096
• Log P: -2.1556523
• 摩尔折射率: 89.5898 cm^3
• 极化性: 34.80795 Å^3
• 极化表面积: 67.25 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: -0.75
• LOG S: -0.89
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 4