6-{[8-(2-hydroxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 600271
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2cc(=O)[nH]c(=O)[nH]2)CCC1=O
• InChI: InChI=1S/C16H24N4O4/c21-7-6-20-11-16(4-2-14(20)23)3-1-5-19(10-16)9-12-8-13(22)18-15(24)17-12/h8,21H,1-7,9-11H2,(H2,17,18,22,24)
• InChIKey: FZJROVRCSRHPAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[8-(2-hydroxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{[8-(2-hydroxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[8-(2-hydroxyethyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]methyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.693179
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.7035623
• LogD (pH = 7.4): -2.0406437
• Log P: -1.6410329
• 摩尔折射率: 88.3593 cm^3
• 极化性: 33.632076 Å^3
• 极化表面积: 101.98 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: 3
• Log P: -0.33
• LOG S: -2.68
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 4