N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 560440
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1sc(cc1)C1OCCC1)C1CC1
• Canonical SMILES: O=C1CC(CN1C1CC1)CNC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C17H22N2O3S/c20-16-8-11(10-19(16)12-3-4-12)9-18-17(21)15-6-5-14(23-15)13-2-1-7-22-13/h5-6,11-13H,1-4,7-10H2,(H,18,21)
• InChIKey: TYRYDEHDHZEWKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[(1-cyclopropyl-5-oxo-3-pyrrolidinyl)methyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.884797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0322834
• LogD (pH = 7.4): 1.0322834
• Log P: 1.0322835
• 摩尔折射率: 87.8914 cm^3
• 极化性: 33.70536 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 0.51
• LOG S: -3.77
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5