5-({2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 777577
• 分子式: C17H16N4O4
• 平均质量: 340.33334
• 单一同位素质量: 340.11715501
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)C(=O)c1c[nH]c(=O)[nH]c1=O)cccc2
• InChI: InChI=1S/C17H16N4O4/c22-13-10(9-18-16(25)20-13)14(23)21-7-5-17(6-8-21)11-3-1-2-4-12(11)19-15(17)24/h1-4,9H,5-8H2,(H,19,24)(H2,18,20,22,25)
• InChIKey: VEFXAVRGKRHCIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-({2-oxo-1H-spiro[indole-3,4'-piperidine]-1'-yl}carbonyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[(2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)carbonyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.973768
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.40379772
• LogD (pH = 7.4): -0.41495758
• Log P: -0.40365338
• 摩尔折射率: 88.8564 cm^3
• 极化性: 33.073746 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.03
• LOG S: -3.02
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 1