6-{[3-(pyridin-2-yl)azetidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 454824
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: S(=O)(=O)(N1CC(C1)c1ncccc1)c1cc2c(NC(=O)CC2)cc1
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)S(=O)(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C17H17N3O3S/c21-17-7-4-12-9-14(5-6-16(12)19-17)24(22,23)20-10-13(11-20)15-3-1-2-8-18-15/h1-3,5-6,8-9,13H,4,7,10-11H2,(H,19,21)
• InChIKey: RBMBRDJOOCGGOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(pyridin-2-yl)azetidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-[3-(pyridin-2-yl)azetidin-1-ylsulfonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-{[3-(2-pyridinyl)-1-azetidinyl]sulfonyl}-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.106535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1432356
• LogD (pH = 7.4): 1.175648
• Log P: 1.1760793
• 摩尔折射率: 90.858 cm^3
• 极化性: 35.106323 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.51
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 2