(2S,4R)-N,1-dimethyl-4-{3-[5-(thiophen-2-yl)furan-2-yl]propanamido}pyrrolidine-2-carboxamide

• ChemBase编号: 781028
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)CCc1oc(c2sccc2)cc1)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C)NC(=O)CCc1ccc(o1)c1cccs1
• InChI: InChI=1S/C18H23N3O3S/c1-19-18(23)14-10-12(11-21(14)2)20-17(22)8-6-13-5-7-15(24-13)16-4-3-9-25-16/h3-5,7,9,12,14H,6,8,10-11H2,1-2H3,(H,19,23)(H,20,22)/t12-,14+/m1/s1
• InChIKey: SHGNJPDIGIHFJC-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,1-dimethyl-4-{3-[5-(thiophen-2-yl)furan-2-yl]propanamido}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,1-dimethyl-4-{3-[5-(thiophen-2-yl)furan-2-yl]propanamido}pyrrolidine-2-carboxamide
• 别名: (4R)-N,1-dimethyl-4-({3-[5-(2-thienyl)-2-furyl]propanoyl}amino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.957431
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5682369
• LogD (pH = 7.4): 0.68746275
• Log P: 0.7945294
• 摩尔折射率: 96.2685 cm^3
• 极化性: 38.447933 Å^3
• 极化表面积: 74.58 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: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.5
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6