5-{2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 471778
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCC2(CN(C(=O)CC2)C2CC2)CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H22N4O4/c22-13-3-4-17(10-21(13)11-1-2-11)5-7-20(8-6-17)15(24)12-9-18-16(25)19-14(12)23/h9,11H,1-8,10H2,(H2,18,19,23,25)
• InChIKey: DDYHDMWVKBFVBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[(2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)carbonyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.973793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.277675
• LogD (pH = 7.4): -1.2888341
• Log P: -1.2775306
• 摩尔折射率: 88.0325 cm^3
• 极化性: 33.839523 Å^3
• 极化表面积: 98.82 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: 4
• 质子供体: 2
• Log P: -1.04
• LOG S: -2.15
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 2