4-({1-[1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 612188
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: OC(=O)c1ccc(cc1)CC1CCN(C1)C(=O)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C22H26N2O4/c1-14(2)19-9-8-18(20(25)23(19)3)21(26)24-11-10-16(13-24)12-15-4-6-17(7-5-15)22(27)28/h4-9,14,16H,10-13H2,1-3H3,(H,27,28)
• InChIKey: KJTFJNKDNLEISH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 4-{[1-(6-isopropyl-1-methyl-2-oxopyridine-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 4-({1-[(6-isopropyl-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.067987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1201415
• LogD (pH = 7.4): -0.5543109
• Log P: 2.5644844
• 摩尔折射率: 109.4114 cm^3
• 极化性: 40.76052 Å^3

Provided by Chembridge

• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.12