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

• ChemBase编号: 349615
• 分子式: C17H24N2O5
• 平均质量: 336.38286
• 单一同位素质量: 336.16852188
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2cc(=O)c(co2)OC)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1occ(c(=O)c1)OC
• InChI: InChI=1S/C17H24N2O5/c1-23-15-11-24-13(9-14(15)21)10-18-6-4-17(12-18)3-2-5-19(7-8-20)16(17)22/h9,11,20H,2-8,10,12H2,1H3
• InChIKey: BNXAHMQWPZUEPT-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 15.574232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6155994
• LogD (pH = 7.4): -0.9052691
• Log P: -0.4171011
• 摩尔折射率: 90.6489 cm^3
• 极化性: 34.243446 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.81
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 5