(3S,4R)-1-(1-benzofuran-5-ylmethyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 767863
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc2c(occ2)cc1)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C19H18N2O3/c22-19(23)17-12-21(11-16(17)14-3-6-20-7-4-14)10-13-1-2-18-15(9-13)5-8-24-18/h1-9,16-17H,10-12H2,(H,22,23)/t16-,17+/m0/s1
• InChIKey: BICMIBMIZHVMAJ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1-benzofuran-5-ylmethyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1-benzofuran-5-ylmethyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(1-benzofuran-5-ylmethyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5947359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6304854
• LogD (pH = 7.4): -0.5933636
• Log P: -0.59204966
• 摩尔折射率: 89.4784 cm^3
• 极化性: 35.751377 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.05
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4