3-ethyl-8-{[3-(2-hydroxyethoxy)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 789806
• 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)CCN(Cc1cc(OCCO)ccc1)CC2)CC
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC2(CC1)OC(=O)N(C2)CC
• InChI: InChI=1S/C18H26N2O4/c1-2-20-14-18(24-17(20)22)6-8-19(9-7-18)13-15-4-3-5-16(12-15)23-11-10-21/h3-5,12,21H,2,6-11,13-14H2,1H3
• InChIKey: YQWBKPRAYTVLRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-{[3-(2-hydroxyethoxy)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-{[3-(2-hydroxyethoxy)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[3-(2-hydroxyethoxy)benzyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6153587
• LogD (pH = 7.4): 0.15852086
• Log P: 1.0489126
• 摩尔折射率: 91.3713 cm^3
• 极化性: 35.702877 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -1.89
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6