6-[(3-hydroxyazetidin-1-yl)methyl]-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 315179
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC(C1)O)C(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: OC1CN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C20H23N3O3/c24-15-11-23(12-15)10-14-8-9-17(19(25)21-14)20(26)22-18-7-3-5-13-4-1-2-6-16(13)18/h1-2,4,6,8-9,15,18,24H,3,5,7,10-12H2,(H,21,25)(H,22,26)
• InChIKey: YMWDEKGGIMISBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-hydroxyazetidin-1-yl)methyl]-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-[(3-hydroxyazetidin-1-yl)methyl]-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyridine-3-carboxamide
• 别名: 6-[(3-hydroxyazetidin-1-yl)methyl]-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.166163
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.45942616
• LogD (pH = 7.4): 0.7891215
• Log P: 0.79615384
• 摩尔折射率: 100.716 cm^3
• 极化性: 37.927967 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 0.14
• LOG S: -3.21
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 4