(2S,4R)-4-(furan-2-amido)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 845153
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1(nccc1)c1cc(CNC(=O)[C@H]2NC[C@H](NC(=O)c3occc3)C2)ccc1
• Canonical SMILES: O=C([C@H]1NC[C@@H](C1)NC(=O)c1ccco1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H21N5O3/c26-19(17-11-15(13-21-17)24-20(27)18-6-2-9-28-18)22-12-14-4-1-5-16(10-14)25-8-3-7-23-25/h1-10,15,17,21H,11-13H2,(H,22,26)(H,24,27)/t15-,17+/m1/s1
• InChIKey: XGVCLMHKYYFJJU-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(furan-2-amido)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(furan-2-amido)-N-{[3-(pyrazol-1-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-(2-furoylamino)-N-[3-(1H-pyrazol-1-yl)benzyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.011473
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4204512
• LogD (pH = 7.4): -0.9352708
• Log P: 0.60857195
• 摩尔折射率: 103.2381 cm^3
• 极化性: 39.76917 Å^3
• 极化表面积: 101.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.88
• LOG S: -2.72
• 极化表面积: 101.19 Å^2
• 可自由旋转的化学键: 6