4,6-dimethyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 417559
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: N1(C(=O)CC(NC(=O)c2c(cc(nc2)C)C)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)NC(=O)c1cnc(cc1C)C
• InChI: InChI=1S/C23H23N3O2/c1-15-10-16(2)24-12-21(15)23(28)25-19-11-22(27)26(14-19)13-18-8-5-7-17-6-3-4-9-20(17)18/h3-10,12,19H,11,13-14H2,1-2H3,(H,25,28)
• InChIKey: QRTBMRQNEFEPRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: 4,6-dimethyl-N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.550598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2046962
• LogD (pH = 7.4): 2.4284334
• Log P: 2.4322789
• 摩尔折射率: 108.6725 cm^3
• 极化性: 42.585983 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: 3.08
• LOG S: -4.55
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4