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

• ChemBase编号: 737527
• 分子式: C14H20N6O2S
• 平均质量: 336.4126
• 单一同位素质量: 336.13684491
• SMILES: c1(n(cnn1)C)Sc1oc(CN2[C@H](C(=O)NC)C[C@@H](C2)N)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(o1)Sc1nncn1C)N
• InChI: InChI=1S/C14H20N6O2S/c1-16-13(21)11-5-9(15)6-20(11)7-10-3-4-12(22-10)23-14-18-17-8-19(14)2/h3-4,8-9,11H,5-7,15H2,1-2H3,(H,16,21)/t9-,11-/m0/s1
• InChIKey: NCNLHPOJAIVHFK-ONGXEEELSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.596007
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6536047
• LogD (pH = 7.4): -2.597274
• Log P: -0.6601748
• 摩尔折射率: 89.5352 cm^3
• 极化性: 34.027916 Å^3
• 极化表面积: 102.21 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: 2
• Log P: -1.06
• LOG S: -2.06
• 极化表面积: 102.21 Å^2
• 可自由旋转的化学键: 5