3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 835229
• 分子式: C16H20FN3O4
• 平均质量: 337.3461032
• 单一同位素质量: 337.14378436
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1c(cc(c(c1)OC)OC)F
• Canonical SMILES: COc1cc(F)c(cc1OC)CN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C16H20FN3O4/c1-23-12-7-10(11(17)8-13(12)24-2)9-20-14(21)16(19-15(20)22)3-5-18-6-4-16/h7-8,18H,3-6,9H2,1-2H3,(H,19,22)
• InChIKey: KJCQZYJOBANDQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2-fluoro-4,5-dimethoxybenzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.752591
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0220153
• LogD (pH = 7.4): -2.3234158
• Log P: -0.30164105
• 摩尔折射率: 83.8944 cm^3
• 极化性: 32.368828 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.6
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4