2-cyclopentyl-8-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 349870
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)C3CCCC3)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCCN(C2)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C19H26N4O3/c24-16-6-8-19(12-23(16)14-4-1-2-5-14)7-3-9-22(11-19)18(26)15-10-20-13-21-17(15)25/h10,13-14H,1-9,11-12H2,(H,20,21,25)
• InChIKey: VLUXZDZTKLYGLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-(4-oxo-3H-pyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-8-[(6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.153495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06493181
• LogD (pH = 7.4): 0.05830104
• Log P: 0.06502262
• 摩尔折射率: 95.9704 cm^3
• 极化性: 36.96732 Å^3
• 极化表面积: 82.08 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: 1
• Log P: -0.45
• LOG S: -2.74
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2