N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pyridine-4-carboxamide

• ChemBase编号: 790070
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: N1(C(=O)CC(NC(=O)c2ccncc2)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)NC(=O)c1ccncc1
• InChI: InChI=1S/C21H19N3O2/c25-20-12-18(23-21(26)16-8-10-22-11-9-16)14-24(20)13-17-6-3-5-15-4-1-2-7-19(15)17/h1-11,18H,12-14H2,(H,23,26)
• InChIKey: IFSRDLUDRRTFGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pyridine-4-carboxamide
• 别名: N-[1-(1-naphthylmethyl)-5-oxo-3-pyrrolidinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.249692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7843914
• LogD (pH = 7.4): 1.7874482
• Log P: 1.7874873
• 摩尔折射率: 99.0398 cm^3
• 极化性: 39.053135 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.68
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4