8-(2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 504036
• 分子式: C15H20N4O5
• 平均质量: 336.3431
• 单一同位素质量: 336.14336976
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C15H20N4O5/c1-18-8-15(6-10(18)13(22)23)2-4-19(5-3-15)12(21)9-7-16-14(24)17-11(9)20/h7,10H,2-6,8H2,1H3,(H,22,23)(H2,16,17,20,24)
• InChIKey: WVQZQPFHKLJZOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(2,4-dioxo-1,3-dihydropyrimidine-5-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4899803
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.2765794
• LogD (pH = 7.4): -4.2885537
• Log P: -4.2765493
• 摩尔折射率: 82.4247 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