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

• ChemBase编号: 389477
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)C(=O)Nc1c2cccc1)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H18N4O4/c23-14-5-8-22(17(26)20-14)11-15(24)21-9-6-18(7-10-21)12-3-1-2-4-13(12)19-16(18)25/h1-5,8H,6-7,9-11H2,(H,19,25)(H,20,23,26)
• InChIKey: IXUVIUOBQAZMJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.746686
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28926143
• LogD (pH = 7.4): -0.2911652
• Log P: -0.2892371
• 摩尔折射率: 93.7634 cm^3
• 极化性: 34.90207 Å^3
• 极化表面积: 98.82 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.31
• 极化表面积: 104.27 Å^2