7-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 774858
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cc(c(cc1)OCC)CO)CCC2)C
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C18H26N2O4/c1-3-23-16-6-5-14(9-15(16)11-21)10-20-8-4-7-18(13-20)12-19(2)17(22)24-18/h5-6,9,21H,3-4,7-8,10-13H2,1-2H3
• InChIKey: XCTTVSMCVYEFJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[4-ethoxy-3-(hydroxymethyl)benzyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.673584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8087162
• LogD (pH = 7.4): 0.91234696
• Log P: 1.4290679
• 摩尔折射率: 91.6741 cm^3
• 极化性: 35.696743 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.61
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5