6-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 675412
• 分子式: C20H23FN4O3
• 平均质量: 386.4200232
• 单一同位素质量: 386.17541884
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC2(CN(Cc3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C20H23FN4O3/c21-15-4-2-14(3-5-15)11-24-8-1-6-20(12-24)7-9-25(13-20)18(27)16-10-17(26)23-19(28)22-16/h2-5,10H,1,6-9,11-13H2,(H2,22,23,26,28)
• InChIKey: ZCBJUCJPXBOPPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.922983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8687326
• LogD (pH = 7.4): -0.11182397
• Log P: 0.35755697
• 摩尔折射率: 102.5008 cm^3
• 极化性: 38.560974 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.56
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3