3-(2-oxo-2-{4-oxo-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-1'-yl}ethyl)imidazolidine-2,4-dione

• ChemBase编号: 782108
• 分子式: C17H17N3O5
• 平均质量: 343.33398
• 单一同位素质量: 343.11682066
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC2(Oc3c(C(=O)C2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CC(=O)c1c(O2)cccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H17N3O5/c21-12-7-17(25-13-4-2-1-3-11(12)13)5-6-19(10-17)15(23)9-20-14(22)8-18-16(20)24/h1-4H,5-10H2,(H,18,24)
• InChIKey: DWDSVRLCZRWBSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2-{4-oxo-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-1'-yl}ethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-oxo-2-{4-oxo-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-1'-yl}ethyl)imidazolidine-2,4-dione
• 别名: 3-[2-oxo-2-(4-oxo-3,4-dihydro-1'H-spiro[chromene-2,3'-pyrrolidin]-1'-yl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.611836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0961424
• LogD (pH = 7.4): -1.0961685
• Log P: -1.096142
• 摩尔折射率: 85.1945 cm^3
• 极化性: 32.885906 Å^3
• 极化表面积: 96.02 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: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.19
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 2