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

• ChemBase编号: 610974
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCC2(CN(C(=O)CC2)C2CCCC2)CC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H26N4O4/c24-15-5-6-19(12-23(15)13-3-1-2-4-13)7-9-22(10-8-19)17(26)14-11-20-18(27)21-16(14)25/h11,13H,1-10,12H2,(H2,20,21,25,27)
• InChIKey: VQXUVSIRVXEEMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-cyclopentyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-cyclopentyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[(2-cyclopentyl-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): -0.3885382
• LogD (pH = 7.4): -0.39969677
• Log P: -0.3883932
• 摩尔折射率: 97.2345 cm^3
• 极化性: 37.494335 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: 0.09
• LOG S: -3.32
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 2