9-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 833740
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC=C)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)c2c[nH]c(=O)c(c2)Cl)CCC1=O
• InChI: InChI=1S/C18H22ClN3O3/c1-2-7-22-12-18(4-3-15(22)23)5-8-21(9-6-18)17(25)13-10-14(19)16(24)20-11-13/h2,10-11H,1,3-9,12H2,(H,20,24)
• InChIKey: IXQNKNPQXXRZDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-allyl-9-[(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.242686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36883324
• LogD (pH = 7.4): 0.3634206
• Log P: 0.3689041
• 摩尔折射率: 96.7762 cm^3
• 极化性: 36.498756 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.94
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3