8-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 487478
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: c1(c(cc(cc1OCC)CN1CCC2(CC(=O)NC2)CC1)Cl)O
• Canonical SMILES: CCOc1cc(CN2CCC3(CC2)CNC(=O)C3)cc(c1O)Cl
• InChI: InChI=1S/C17H23ClN2O3/c1-2-23-14-8-12(7-13(18)16(14)22)10-20-5-3-17(4-6-20)9-15(21)19-11-17/h7-8,22H,2-6,9-11H2,1H3,(H,19,21)
• InChIKey: RUGNIBCOLWSMGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(3-chloro-5-ethoxy-4-hydroxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 8.610629
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48645824
• LogD (pH = 7.4): 1.1317145
• Log P: 1.30222
• 摩尔折射率: 90.2626 cm^3
• 极化性: 35.05728 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.65
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4