4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(pentan-3-yl)amino]benzoic acid

• ChemBase编号: 3151
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: c1c(c(cc(c1)C(=O)O)NC(CC)CC)N1C(CCC1=O)(CO)CO
• Canonical SMILES: CCC(Nc1cc(ccc1N1C(=O)CCC1(CO)CO)C(=O)O)CC
• InChI: InChI=1S/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)
• InChIKey: BNIJJJRESBVRNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(pentan-3-yl)amino]benzoic acid
• IUPAC传统名: 4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid
• 别名: 1-[4-Carboxy-2-(3-Pentylamino)Phenyl]-5,5'-Di(Hydroxymethyl)Pyrrolidin-2-One

登记号

• PubChem SID: 46505361; 160966595
• PubChem CID: 444508

理论计算性质

JChem

• Acid pKa: 4.9375596
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.072554015
• LogD (pH = 7.4): -1.6770012
• Log P: 0.51631784
• 摩尔折射率: 94.742 cm^3
• 极化性: 35.814274 Å^3
• 极化表面积: 110.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.64
• LOG S: -2.38
• 溶解度: 1.47e+00 g/l

详细说明

DrugBank - DB03475

Drug information: experimental