1-(2-oxo-2-{spiro[indene-1,4'-piperidine]-1'-yl}ethyl)imidazolidin-2-one

• ChemBase编号: 339824
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C1(=O)N(CC(=O)N2CCC3(C=Cc4c3cccc4)CC2)CCN1
• Canonical SMILES: O=C(N1CCC2(CC1)C=Cc1c2cccc1)CN1CCNC1=O
• InChI: InChI=1S/C18H21N3O2/c22-16(13-21-12-9-19-17(21)23)20-10-7-18(8-11-20)6-5-14-3-1-2-4-15(14)18/h1-6H,7-13H2,(H,19,23)
• InChIKey: MQJBOOICUUULLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2-{spiro[indene-1,4'-piperidine]-1'-yl}ethyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-oxo-2-{spiro[indene-1,4'-piperidine]-1'-yl}ethyl)imidazolidin-2-one
• 别名: 1-[2-oxo-2-(1'H-spiro[indene-1,4'-piperidin]-1'-yl)ethyl]-2-imidazolidinone

理论计算性质

JChem

• LogD (pH = 5.5): 0.5957724
• LogD (pH = 7.4): 0.5957722
• Log P: 0.5957724
• 摩尔折射率: 89.1802 cm^3
• 极化性: 33.623783 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.811714
• 质子受体: 2
• 质子供体: 1

Provided by Chembridge

• Log P: 1.4
• LOG S: -2.67
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 1