(2R,4R)-N-[3-(furan-2-amido)-4-methoxyphenyl]-4-hydroxypyrrolidine-2-carboxamide

• ChemBase编号: 626729
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: C(=O)(Nc1cc(NC(=O)[C@@H]2NC[C@@H](C2)O)ccc1OC)c1occc1
• Canonical SMILES: COc1ccc(cc1NC(=O)c1ccco1)NC(=O)[C@@H]1NC[C@@H](C1)O
• InChI: InChI=1S/C17H19N3O5/c1-24-14-5-4-10(19-16(22)13-8-11(21)9-18-13)7-12(14)20-17(23)15-3-2-6-25-15/h2-7,11,13,18,21H,8-9H2,1H3,(H,19,22)(H,20,23)/t11-,13-/m1/s1
• InChIKey: OFYAWCPYBYFCDB-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R)-N-[3-(furan-2-amido)-4-methoxyphenyl]-4-hydroxypyrrolidine-2-carboxamide
• IUPAC传统名: (2R,4R)-N-[3-(furan-2-amido)-4-methoxyphenyl]-4-hydroxypyrrolidine-2-carboxamide
• 别名: (2R,4R)-N-[3-(2-furoylamino)-4-methoxyphenyl]-4-hydroxypyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.898764
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.7832823
• LogD (pH = 7.4): -1.2228622
• Log P: 0.18392307
• 摩尔折射率: 92.0471 cm^3
• 极化性: 34.226006 Å^3
• 极化表面积: 112.83 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: 4
• Log P: -0.82
• LOG S: -2.33
• 极化表面积: 112.83 Å^2
• 可自由旋转的化学键: 5