9-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 710530
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C17H25N3O4/c1-16(2)11-12(21)10-13(24-16)14(22)20-7-4-17(5-8-20)15(23)18-6-9-19(17)3/h10H,4-9,11H2,1-3H3,(H,18,23)
• InChIKey: CFSISHUTGOJAQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5491426
• LogD (pH = 7.4): -0.88367885
• Log P: -0.863071
• 摩尔折射率: 90.015 cm^3
• 极化性: 34.376167 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 13.6895

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.13
• LOG S: -1.99
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 1