8-(5-acetyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 689556
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C18H23N3O5/c1-11-13(12(2)22)9-14(15(23)19-11)16(24)21-7-4-5-18(6-8-21)10-20(3)17(25)26-18/h9H,4-8,10H2,1-3H3,(H,19,23)
• InChIKey: QPCQMNJEORBRSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-acetyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(5-acetyl-6-methyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 10.18895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64614373
• LogD (pH = 7.4): -0.64676034
• Log P: -0.64613533
• 摩尔折射率: 95.0157 cm^3
• 极化性: 35.7075 Å^3
• 极化表面积: 96.02 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: 5
• 质子供体: 1
• Log P: -1.01
• LOG S: -2.28
• 极化表面积: 99.78 Å^2
• 可自由旋转的化学键: 2