(2-{7-[(2,3-dimethoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)urea

• ChemBase编号: 571670
• 分子式: C20H28N4O5
• 平均质量: 404.46012
• 单一同位素质量: 404.20597002
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(C(=O)CNC(=O)N)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)C(=O)CNC(=O)N
• InChI: InChI=1S/C20H28N4O5/c1-28-15-6-3-5-14(17(15)29-2)12-23-9-4-7-20(18(23)26)8-10-24(13-20)16(25)11-22-19(21)27/h3,5-6H,4,7-13H2,1-2H3,(H3,21,22,27)
• InChIKey: ULOKGUWTXKXINL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{7-[(2,3-dimethoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)urea
• IUPAC传统名: 2-{7-[(2,3-dimethoxyphenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethylurea
• 别名: N-{2-[7-(2,3-dimethoxybenzyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.66954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.66072553
• LogD (pH = 7.4): -0.66072536
• Log P: -0.66072536
• 摩尔折射率: 105.8914 cm^3
• 极化性: 40.847775 Å^3
• 极化表面积: 114.2 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: 2
• Log P: -0.12
• LOG S: -3.36
• 极化表面积: 114.2 Å^2
• 可自由旋转的化学键: 6