(5R)-5-[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

• ChemBase编号: 643928
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(nc(nn1c1cc2c(OCCO2)cc1)C1CC1)[C@@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@@H](N1)c1nc(nn1c1ccc2c(c1)OCCO2)C1CC1
• InChI: InChI=1S/C17H18N4O3/c22-15-6-4-12(18-15)17-19-16(10-1-2-10)20-21(17)11-3-5-13-14(9-11)24-8-7-23-13/h3,5,9-10,12H,1-2,4,6-8H2,(H,18,22)/t12-/m1/s1
• InChIKey: HGXJGRJQNAWXKU-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (5R)-5-[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one
• IUPAC传统名: (5R)-5-[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]pyrrolidin-2-one
• 别名: (5R)-5-[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 11.265166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5178442
• LogD (pH = 7.4): 1.5177999
• Log P: 1.5178541
• 摩尔折射率: 86.4596 cm^3
• 极化性: 33.41864 Å^3
• 极化表面积: 78.27 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: 1
• Log P: 0.82
• LOG S: -2.28
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 3