N-[(3S,4R)-1-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 843443
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: n1c([nH]nc1CC)SCC(=O)N1C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C
• InChI: InChI=1S/C17H23N5O3S/c1-4-15-19-17(21-20-15)26-9-16(24)22-7-12(13(8-22)18-11(3)23)14-6-5-10(2)25-14/h5-6,12-13H,4,7-9H2,1-3H3,(H,18,23)(H,19,20,21)/t12-,13-/m1/s1
• InChIKey: KUYKHCHOOOJCJV-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.246329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.924233
• LogD (pH = 7.4): 0.86889774
• Log P: 0.9249999
• 摩尔折射率: 100.0562 cm^3
• 极化性: 37.656204 Å^3
• 极化表面积: 104.12 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: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.18
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 6