3-[(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]benzoic acid

• ChemBase编号: 735789
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(ncc(CN2CC(Cc3cc(C(=O)O)ccc3)CC2)cn1)c1occc1
• Canonical SMILES: OC(=O)c1cccc(c1)CC1CCN(C1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C21H21N3O3/c25-21(26)18-4-1-3-15(10-18)9-16-6-7-24(13-16)14-17-11-22-20(23-12-17)19-5-2-8-27-19/h1-5,8,10-12,16H,6-7,9,13-14H2,(H,25,26)
• InChIKey: BQPKSSPPLOTZKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]benzoic acid
• IUPAC传统名: 3-[(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]benzoic acid
• 别名: 3-[(1-{[2-(2-furyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.880483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35511574
• LogD (pH = 7.4): 0.3540156
• Log P: 0.36050224
• 摩尔折射率: 113.0318 cm^3
• 极化性: 39.37777 Å^3
• 极化表面积: 79.46 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: 1
• Log P: 2.78
• LOG S: -4.22
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6