(2S,4S)-N-ethyl-4-(furan-2-amido)-1-(2-methanesulfonylacetyl)pyrrolidine-2-carboxamide

• ChemBase编号: 586814
• 分子式: C15H21N3O6S
• 平均质量: 371.40874
• 单一同位素质量: 371.11510641
• SMILES: N1(C(=O)CS(=O)(=O)C)[C@H](C(=O)NCC)C[C@H](NC(=O)c2occc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CS(=O)(=O)C)NC(=O)c1ccco1
• InChI: InChI=1S/C15H21N3O6S/c1-3-16-14(20)11-7-10(17-15(21)12-5-4-6-24-12)8-18(11)13(19)9-25(2,22)23/h4-6,10-11H,3,7-9H2,1-2H3,(H,16,20)(H,17,21)/t10-,11-/m0/s1
• InChIKey: NYFKOINVQSXCGG-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(furan-2-amido)-1-(2-methanesulfonylacetyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(furan-2-amido)-1-(2-methanesulfonylacetyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-(2-furoylamino)-1-[(methylsulfonyl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.504428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3784735
• LogD (pH = 7.4): -2.4108691
• Log P: -2.3780446
• 摩尔折射率: 88.3032 cm^3
• 极化性: 34.544895 Å^3
• 极化表面积: 125.79 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: 6
• 质子供体: 2
• Log P: -1.5
• LOG S: -2.99
• 极化表面积: 125.79 Å^2
• 可自由旋转的化学键: 6