(3S,4R)-1-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 476252
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)C(=O)c1c(C)oc2c1C(=O)CCC2
• InChI: InChI=1S/C20H20N2O5/c1-11-17(18-15(23)3-2-4-16(18)27-11)19(24)22-9-13(14(10-22)20(25)26)12-5-7-21-8-6-12/h5-8,13-14H,2-4,9-10H2,1H3,(H,25,26)/t13-,14+/m0/s1
• InChIKey: WRGWNKKEZDGWTK-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9860945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.64394647
• LogD (pH = 7.4): -2.258781
• Log P: -0.34835985
• 摩尔折射率: 96.9297 cm^3
• 极化性: 36.265457 Å^3
• 极化表面积: 100.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.05
• 极化表面积: 100.71 Å^2
• 可自由旋转的化学键: 3