(2S,4S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-(5-methylthiophene-2-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 331108
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2sc(cc2)C)C1)Cc1oc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(o1)C)NC(=O)c1ccc(s1)C
• InChI: InChI=1S/C19H25N3O3S/c1-4-20-18(23)16-9-14(21-19(24)17-8-6-13(3)26-17)10-22(16)11-15-7-5-12(2)25-15/h5-8,14,16H,4,9-11H2,1-3H3,(H,20,23)(H,21,24)/t14-,16-/m0/s1
• InChIKey: QTSGWWWBRVDZHO-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-(5-methylthiophene-2-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-(5-methylthiophene-2-amido)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-[(5-methyl-2-furyl)methyl]-4-{[(5-methyl-2-thienyl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.431818
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3414853
• LogD (pH = 7.4): 2.0006993
• Log P: 2.020913
• 摩尔折射率: 102.0156 cm^3
• 极化性: 38.594486 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: 1.46
• LOG S: -3.18
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6