methyl (2S,4R)-4-hydroxy-1-(2-methyl-1-benzofuran-5-carbonyl)pyrrolidine-2-carboxylate

• ChemBase编号: 527198
• 分子式: C16H17NO5
• 平均质量: 303.30988
• 单一同位素质量: 303.11067265
• SMILES: N1(C(=O)c2cc3cc(oc3cc2)C)[C@H](C(=O)OC)C[C@H](C1)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc2c(c1)cc(o2)C)O
• InChI: InChI=1S/C16H17NO5/c1-9-5-11-6-10(3-4-14(11)22-9)15(19)17-8-12(18)7-13(17)16(20)21-2/h3-6,12-13,18H,7-8H2,1-2H3/t12-,13+/m1/s1
• InChIKey: HUXDHELFDGUYBI-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-hydroxy-1-(2-methyl-1-benzofuran-5-carbonyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-hydroxy-1-(2-methyl-1-benzofuran-5-carbonyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-hydroxy-1-[(2-methyl-1-benzofuran-5-yl)carbonyl]pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.794079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.72385645
• LogD (pH = 7.4): 0.72385645
• Log P: 0.72385645
• 摩尔折射率: 78.3785 cm^3
• 极化性: 31.035248 Å^3
• 极化表面积: 79.98 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: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.66
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 3