(2S,4S)-4-amino-1-(2-{[5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 568774
• 分子式: C14H18N6O3S
• 平均质量: 350.39612
• 单一同位素质量: 350.11610947
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)C(=O)CSc1[nH]c(nn1)c1occc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)CSc1nnc([nH]1)c1ccco1)N
• InChI: InChI=1S/C14H18N6O3S/c1-16-13(22)9-5-8(15)6-20(9)11(21)7-24-14-17-12(18-19-14)10-3-2-4-23-10/h2-4,8-9H,5-7,15H2,1H3,(H,16,22)(H,17,18,19)/t8-,9-/m0/s1
• InChIKey: MTHCSFJLNIETEG-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(2-{[5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(2-{[5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-({[5-(2-furyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 6.9269524
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.5968704
• LogD (pH = 7.4): -3.844063
• Log P: -3.5378945
• 摩尔折射率: 99.8667 cm^3
• 极化性: 34.517002 Å^3
• 极化表面积: 130.14 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: 6
• 质子供体: 3
• Log P: -0.46
• LOG S: -2.67
• 极化表面积: 130.14 Å^2
• 可自由旋转的化学键: 5