1-[(4-ethylphenyl)methyl]-4-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}pyrrolidin-2-one

• ChemBase编号: 753330
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C1(C(=O)N2CCC3(OCCC3)CC2)CN(C(=O)C1)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1CC(CC1=O)C(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C22H30N2O3/c1-2-17-4-6-18(7-5-17)15-24-16-19(14-20(24)25)21(26)23-11-9-22(10-12-23)8-3-13-27-22/h4-7,19H,2-3,8-16H2,1H3
• InChIKey: TTYVPGFXCUGIKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethylphenyl)methyl]-4-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-[(4-ethylphenyl)methyl]-4-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}pyrrolidin-2-one
• 别名: 1-(4-ethylbenzyl)-4-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6363435
• LogD (pH = 7.4): 1.6363437
• Log P: 1.6363437
• 摩尔折射率: 105.017 cm^3
• 极化性: 40.63729 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.83
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4