(2S,4R)-N-ethyl-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 585326
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CSC)Cc1cn(nc1)CC
• Canonical SMILES: CSCC(=O)N[C@H]1CN([C@@H](C1)C(=O)NCC)Cc1cnn(c1)CC
• InChI: InChI=1S/C16H27N5O2S/c1-4-17-16(23)14-6-13(19-15(22)11-24-3)10-20(14)8-12-7-18-21(5-2)9-12/h7,9,13-14H,4-6,8,10-11H2,1-3H3,(H,17,23)(H,19,22)/t13-,14+/m1/s1
• InChIKey: XNDNOBKZULWTFP-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-[(1-ethylpyrazol-4-yl)methyl]-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-{[(methylthio)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.053676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7757477
• LogD (pH = 7.4): -0.2661228
• Log P: -0.2535691
• 摩尔折射率: 107.9905 cm^3
• 极化性: 37.294975 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.01
• LOG S: -2.23
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8