N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-5-(propan-2-yl)thiophene-3-carboxamide

• ChemBase编号: 850611
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: N1(C(=O)CC(NC(=O)c2cc(sc2)C(C)C)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)NC(=O)c1csc(c1)C(C)C
• InChI: InChI=1S/C21H24N2O2S/c1-13(2)19-9-16(12-26-19)21(25)22-17-10-20(24)23(11-17)18-7-14-5-3-4-6-15(14)8-18/h3-6,9,12-13,17-18H,7-8,10-11H2,1-2H3,(H,22,25)
• InChIKey: OPHIHWLEHQWSMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-5-(propan-2-yl)thiophene-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-5-isopropylthiophene-3-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-5-isopropylthiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.171398
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5618901
• LogD (pH = 7.4): 3.5618904
• Log P: 3.5618904
• 摩尔折射率: 103.639 cm^3
• 极化性: 39.503807 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.88
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4