N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-5-phenoxyfuran-2-carboxamide

• ChemBase编号: 441778
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2oc(cc2)Oc2ccccc2)C1)C1CC1)C(=O)C
• Canonical SMILES: O=C(c1ccc(o1)Oc1ccccc1)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C
• InChI: InChI=1S/C20H22N2O4/c1-13(23)22-11-16(14-7-8-14)17(12-22)21-20(24)18-9-10-19(26-18)25-15-5-3-2-4-6-15/h2-6,9-10,14,16-17H,7-8,11-12H2,1H3,(H,21,24)/t16-,17+/m1/s1
• InChIKey: WKXBNEDXSIDXMZ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-5-phenoxyfuran-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-5-phenoxyfuran-2-carboxamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-5-phenoxy-2-furamide

理论计算性质

JChem

• Acid pKa: 13.959584
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.638313
• LogD (pH = 7.4): 1.638313
• Log P: 1.6383132
• 摩尔折射率: 94.5388 cm^3
• 极化性: 36.71626 Å^3
• 极化表面积: 71.78 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: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.13
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5