2-[2-oxo-1'-(1H-1,2,3-triazole-5-carbonyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide

• ChemBase编号: 510911
• 分子式: C16H16N6O3
• 平均质量: 340.33664
• 单一同位素质量: 340.1283884
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(C(=O)c1[nH]nnc1)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)C(=O)c1cnn[nH]1
• InChI: InChI=1S/C16H16N6O3/c17-13(23)8-22-12-4-2-1-3-10(12)16(15(22)25)5-6-21(9-16)14(24)11-7-18-20-19-11/h1-4,7H,5-6,8-9H2,(H2,17,23)(H,18,19,20)
• InChIKey: ZEIUQXMIBBDUDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-oxo-1'-(1H-1,2,3-triazole-5-carbonyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
• IUPAC传统名: 2-[2-oxo-1'-(3H-1,2,3-triazole-4-carbonyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
• 别名: 2-[2-oxo-1'-(1H-1,2,3-triazol-5-ylcarbonyl)spiro[indole-3,3'-pyrrolidin]-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 6.1312575
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5037731
• LogD (pH = 7.4): -2.5440004
• Log P: -1.4150219
• 摩尔折射率: 88.3166 cm^3
• 极化性: 32.651028 Å^3
• 极化表面积: 125.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.45
• LOG S: -1.75
• 极化表面积: 125.28 Å^2
• 可自由旋转的化学键: 3