5-(3-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-3-oxopropyl)imidazolidine-2,4-dione

• ChemBase编号: 546235
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCC2(c3c(CC2)cccc3)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C19H23N3O3/c23-16(6-5-15-17(24)21-18(25)20-15)22-11-9-19(10-12-22)8-7-13-3-1-2-4-14(13)19/h1-4,15H,5-12H2,(H2,20,21,24,25)
• InChIKey: XQKCCXODQITDDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-3-oxopropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-3-oxopropyl)imidazolidine-2,4-dione
• 别名: 5-[3-(2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl)-3-oxopropyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.637768
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.026703
• LogD (pH = 7.4): 1.0242583
• Log P: 1.0267344
• 摩尔折射率: 92.4457 cm^3
• 极化性: 35.65336 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.05
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3