(3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 648491
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1oc(cc1)C)c1ncccc1)C(=O)O
• Canonical SMILES: Cc1ccc(o1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C16H18N2O3/c1-11-5-6-12(21-11)8-18-9-13(14(10-18)16(19)20)15-4-2-3-7-17-15/h2-7,13-14H,8-10H2,1H3,(H,19,20)/t13-,14-/m1/s1
• InChIKey: DCTJXJAPUFQFNY-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(5-methyl-2-furyl)methyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5500734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2849971
• LogD (pH = 7.4): -1.2875897
• Log P: -1.2823704
• 摩尔折射率: 77.703 cm^3
• 极化性: 30.020529 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: 1.19
• LOG S: -3.08
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4