2-(2-hydroxypropyl)-9-(5-methoxy-4-oxo-4H-pyran-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 503963
• 分子式: C19H26N2O6
• 平均质量: 378.41954
• 单一同位素质量: 378.17908656
• SMILES: c1(cc(=O)c(co1)OC)C(=O)N1CCC2(CN(C(=O)CC2)CC(O)C)CC1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC(O)C
• InChI: InChI=1S/C19H26N2O6/c1-13(22)10-21-12-19(4-3-17(21)24)5-7-20(8-6-19)18(25)15-9-14(23)16(26-2)11-27-15/h9,11,13,22H,3-8,10,12H2,1-2H3
• InChIKey: FBHXADPEOSCWAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxypropyl)-9-(5-methoxy-4-oxo-4H-pyran-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxypropyl)-9-(5-methoxy-4-oxopyran-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxypropyl)-9-[(5-methoxy-4-oxo-4H-pyran-2-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.268643
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.66376555
• LogD (pH = 7.4): -0.663765
• Log P: -0.663765
• 摩尔折射率: 99.4482 cm^3
• 极化性: 37.653133 Å^3
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.3
• LOG S: -2.16
• 极化表面积: 100.29 Å^2
• 可自由旋转的化学键: 4