2-{1-[(2-tert-butyl-5-carbamoylfuran-3-yl)methyl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 532070
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: NC(=O)c1cc(c(o1)C(C)(C)C)CN1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C21H26N2O4/c1-21(2,3)18-14(10-17(27-18)19(22)24)12-23-9-8-13(11-23)15-6-4-5-7-16(15)20(25)26/h4-7,10,13H,8-9,11-12H2,1-3H3,(H2,22,24)(H,25,26)
• InChIKey: QRQYEOMAQDNNLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-tert-butyl-5-carbamoylfuran-3-yl)methyl]pyrrolidin-3-yl}benzoic acid
• IUPAC传统名: 2-{1-[(2-tert-butyl-5-carbamoylfuran-3-yl)methyl]pyrrolidin-3-yl}benzoic acid
• 别名: 2-(1-{[5-(aminocarbonyl)-2-tert-butyl-3-furyl]methyl}-3-pyrrolidinyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6890519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.119180724
• LogD (pH = 7.4): 0.11419273
• Log P: 0.12265933
• 摩尔折射率: 103.9772 cm^3
• 极化性: 39.179012 Å^3
• 极化表面积: 96.77 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: 5
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.11
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 6