N-[(5-methylfuran-2-yl)methyl]-3-{1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 546030
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)CCC1)CC(=O)N1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C20H29N3O4/c1-15-6-8-17(27-15)12-21-18(24)9-7-16-4-2-10-22(13-16)20(26)14-23-11-3-5-19(23)25/h6,8,16H,2-5,7,9-14H2,1H3,(H,21,24)
• InChIKey: KRTZRQSSQWAFFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-3-{1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-3-{1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-3-yl}propanamide
• 别名: N-[(5-methyl-2-furyl)methyl]-3-{1-[(2-oxopyrrolidin-1-yl)acetyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.890032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.05229144
• LogD (pH = 7.4): -0.05229147
• Log P: -0.05229135
• 摩尔折射率: 101.2079 cm^3
• 极化性: 38.79933 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.38
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 7