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

• ChemBase编号: 365480
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: N1(C(=O)CC(NC(=O)c2cc(cnc2)C)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: Cc1cncc(c1)C(=O)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H21N3O2/c1-15-9-18(12-23-11-15)22(27)24-19-10-21(26)25(14-19)13-17-7-4-6-16-5-2-3-8-20(16)17/h2-9,11-12,19H,10,13-14H2,1H3,(H,24,27)
• InChIKey: QLYGBKHTYCGVFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.01376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2856224
• LogD (pH = 7.4): 2.3007119
• Log P: 2.3009088
• 摩尔折射率: 104.081 cm^3
• 极化性: 40.82043 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: 2.62
• LOG S: -4.06
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4