3-({2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]acetamido}methyl)-4-methylbenzoic acid

• ChemBase编号: 733536
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: N1(C[C@H]([C@@](CC1)(O)CC)O)CC(=O)NCc1cc(C(=O)O)ccc1C
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)CC(=O)NCc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C18H26N2O5/c1-3-18(25)6-7-20(10-15(18)21)11-16(22)19-9-14-8-13(17(23)24)5-4-12(14)2/h4-5,8,15,21,25H,3,6-7,9-11H2,1-2H3,(H,19,22)(H,23,24)/t15-,18-/m1/s1
• InChIKey: YHWYICLQQPARRZ-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]acetamido}methyl)-4-methylbenzoic acid
• IUPAC传统名: 3-({2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]acetamido}methyl)-4-methylbenzoic acid
• 别名: 3-[({[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]acetyl}amino)methyl]-4-methylbenzoic acid

理论计算性质

JChem

• Acid pKa: 4.1255555
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.058357
• LogD (pH = 7.4): -2.5064418
• Log P: -2.0739846
• 摩尔折射率: 93.6852 cm^3
• 极化性: 36.121445 Å^3
• 极化表面积: 110.1 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: 6
• 质子供体: 4
• Log P: 1.18
• LOG S: -2.76
• 极化表面积: 110.1 Å^2
• 可自由旋转的化学键: 6