(3S,4R)-1-[5-(methoxymethyl)furan-2-carbonyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 639985
• 分子式: C17H18N2O5
• 平均质量: 330.33522
• 单一同位素质量: 330.12157169
• SMILES: N1(C(=O)c2oc(cc2)COC)C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: COCc1ccc(o1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C17H18N2O5/c1-23-10-12-2-3-15(24-12)16(20)19-8-13(14(9-19)17(21)22)11-4-6-18-7-5-11/h2-7,13-14H,8-10H2,1H3,(H,21,22)/t13-,14+/m0/s1
• InChIKey: HPYOQQYGAGETFS-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[5-(methoxymethyl)furan-2-carbonyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[5-(methoxymethyl)furan-2-carbonyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[5-(methoxymethyl)-2-furoyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9390686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2290753
• LogD (pH = 7.4): -2.8357978
• Log P: -0.93138826
• 摩尔折射率: 84.8019 cm^3
• 极化性: 32.18781 Å^3
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.14
• LOG S: -1.74
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 5