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

• ChemBase编号: 343839
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)Cc1c(=O)[nH]c(=O)[nH]c1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1N(C2=O)C)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H20N4O4/c1-22-14-5-3-2-4-13(14)19(17(22)26)6-8-23(9-7-19)15(24)10-12-11-20-18(27)21-16(12)25/h2-5,11H,6-10H2,1H3,(H2,20,21,25,27)
• InChIKey: VDMMOSKFXQIMDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.673494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6069819
• LogD (pH = 7.4): -0.6092341
• Log P: -0.606953
• 摩尔折射率: 96.5215 cm^3
• 极化性: 36.731205 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: 1.12
• LOG S: -2.84
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 2