(2S,4S)-N-ethyl-1-[(ethylcarbamoyl)methyl]-4-(furan-3-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 760365
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cocc2)C1)CC(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC(=O)NCC)NC(=O)c1ccoc1
• InChI: InChI=1S/C16H24N4O4/c1-3-17-14(21)9-20-8-12(7-13(20)16(23)18-4-2)19-15(22)11-5-6-24-10-11/h5-6,10,12-13H,3-4,7-9H2,1-2H3,(H,17,21)(H,18,23)(H,19,22)/t12-,13-/m0/s1
• InChIKey: MAVINUMNJHGOGA-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-[(ethylcarbamoyl)methyl]-4-(furan-3-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-[(ethylcarbamoyl)methyl]-4-(furan-3-amido)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-[2-(ethylamino)-2-oxoethyl]-4-(3-furoylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.013142
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3112898
• LogD (pH = 7.4): -1.1331576
• Log P: -1.1303402
• 摩尔折射率: 87.9817 cm^3
• 极化性: 33.59148 Å^3
• 极化表面积: 103.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.29
• LOG S: -2.71
• 极化表面积: 103.68 Å^2
• 可自由旋转的化学键: 7