3-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 581472
• 分子式: C18H25N3O6
• 平均质量: 379.4076
• 单一同位素质量: 379.17433554
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCCOC)Cc1cc(=O)c(co1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCNCC2)Cc1occ(c(=O)c1)OC
• InChI: InChI=1S/C18H25N3O6/c1-25-9-3-8-21-17(24)20(16(23)18(21)4-6-19-7-5-18)11-13-10-14(22)15(26-2)12-27-13/h10,12,19H,3-9,11H2,1-2H3
• InChIKey: AQZUTDDXQDVMAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(5-methoxy-4-oxopyran-2-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.2006807
• LogD (pH = 7.4): -3.4262233
• Log P: -0.9870564
• 摩尔折射率: 98.7002 cm^3
• 极化性: 37.423798 Å^3
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.77
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 7