N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide

• ChemBase编号: 453123
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: c1(sc(nn1)COC)NC(=O)CN1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: COCc1nnc(s1)NC(=O)CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C15H23N5O3S/c1-23-10-13-17-18-15(24-13)16-12(21)9-19-7-4-11(5-8-19)20-6-2-3-14(20)22/h11H,2-10H2,1H3,(H,16,18,21)
• InChIKey: XPRBJKLDINVJIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide
• 别名: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.18887
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3855023
• LogD (pH = 7.4): -1.0167822
• Log P: -1.0086026
• 摩尔折射率: 92.6662 cm^3
• 极化性: 34.489838 Å^3
• 极化表面积: 87.66 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: 6
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.87
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6