2-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 787698
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2cc(=O)c(co2)OC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1occ(c(=O)c1)OC
• InChI: InChI=1S/C18H26N2O5/c1-23-9-8-20-6-3-4-18(17(20)22)5-7-19(13-18)11-14-10-15(21)16(24-2)12-25-14/h10,12H,3-9,11,13H2,1-2H3
• InChIKey: YRNPCERTWXIZDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(5-methoxy-4-oxopyran-2-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9724728
• LogD (pH = 7.4): -0.2621426
• Log P: 0.2260254
• 摩尔折射率: 95.4001 cm^3
• 极化性: 36.145554 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.46
• LOG S: -2.15
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 6