5-tert-butyl-4-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}furan-2-carboxamide

• ChemBase编号: 686024
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C19H29N3O3/c1-19(2,3)17-13(11-15(25-17)18(20)24)12-21-9-6-14(7-10-21)22-8-4-5-16(22)23/h11,14H,4-10,12H2,1-3H3,(H2,20,24)
• InChIKey: YHCBXFYXHIXJSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}furan-2-carboxamide
• 别名: 5-tert-butyl-4-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.728143
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5019748
• LogD (pH = 7.4): 0.22793677
• Log P: 0.77129036
• 摩尔折射率: 97.231 cm^3
• 极化性: 37.030186 Å^3
• 极化表面积: 79.78 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: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.58
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5