N-{[8-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 713247
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C19H27N3O4/c1-12-10-13(2)21-17(24)16(12)18(25)22-8-6-19(7-9-22)5-4-15(26-19)11-20-14(3)23/h10,15H,4-9,11H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: HLBCUYMUXFFVCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: N-{[8-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: N-({8-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.033954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.93767107
• LogD (pH = 7.4): -0.93775874
• Log P: -0.9376694
• 摩尔折射率: 98.8062 cm^3
• 极化性: 37.417732 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: -1.05
• LOG S: -2.25
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 3