8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 816693
• 分子式: C15H20N4O5
• 平均质量: 336.3431
• 单一同位素质量: 336.14336976
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCC2(CC1)CC(N(C2)C)C(=O)O
• InChI: InChI=1S/C15H20N4O5/c1-18-8-15(7-10(18)13(22)23)2-4-19(5-3-15)12(21)9-6-11(20)17-14(24)16-9/h6,10H,2-5,7-8H2,1H3,(H,22,23)(H2,16,17,20,24)
• InChIKey: FSDQHOHPZDGBIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(2,6-dioxo-1,3-dihydropyrimidine-4-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.459477
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.236279
• LogD (pH = 7.4): -4.253127
• Log P: -4.2362
• 摩尔折射率: 83.6557 cm^3
• 极化性: 31.774958 Å^3
• 极化表面积: 119.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.74
• LOG S: -3.55
• 极化表面积: 126.57 Å^2
• 可自由旋转的化学键: 2