3-{[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonyl}benzoic acid

• ChemBase编号: 446904
• 分子式: C17H24N2O6S
• 平均质量: 384.44726
• 单一同位素质量: 384.1355075
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)S(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H24N2O6S/c1-18(2)15-8-9-19(11-13(15)6-7-16(20)21)26(24,25)14-5-3-4-12(10-14)17(22)23/h3-5,10,13,15H,6-9,11H2,1-2H3,(H,20,21)(H,22,23)/t13-,15+/m1/s1
• InChIKey: JJGUMXLCXNPVMQ-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonyl}benzoic acid
• IUPAC传统名: 3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-ylsulfonyl]benzoic acid
• 别名: 3-{[(3R*,4S*)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.262315
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.559532
• LogD (pH = 7.4): -5.176836
• Log P: -2.3366637
• 摩尔折射率: 96.0004 cm^3
• 极化性: 37.764854 Å^3
• 极化表面积: 115.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.76
• LOG S: -5.58
• 极化表面积: 115.22 Å^2
• 可自由旋转的化学键: 6