(2S,4S)-4-amino-N-ethyl-1-[2-(1H-1,2,4-triazol-3-ylsulfanyl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 325798
• 分子式: C11H18N6O2S
• 平均质量: 298.36462
• 单一同位素质量: 298.12119485
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)C(=O)CSc1nc[nH]n1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CSc1n[nH]cn1)N
• InChI: InChI=1S/C11H18N6O2S/c1-2-13-10(19)8-3-7(12)4-17(8)9(18)5-20-11-14-6-15-16-11/h6-8H,2-5,12H2,1H3,(H,13,19)(H,14,15,16)/t7-,8-/m0/s1
• InChIKey: YOFMCXBQWGREGB-YUMQZZPRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-[2-(1H-1,2,4-triazol-3-ylsulfanyl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-[2-(1H-1,2,4-triazol-3-ylsulfanyl)acetyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-ethyl-1-[(1H-1,2,4-triazol-3-ylthio)acetyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.803779
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.6177135
• LogD (pH = 7.4): -3.4155293
• Log P: -2.3150342
• 摩尔折射率: 77.286 cm^3
• 极化性: 29.21811 Å^3
• 极化表面积: 117.0 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: 5
• 质子供体: 3
• Log P: -1.16
• LOG S: -1.7
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 5