1-(2-{6-oxa-9-azaspiro[4.5]decan-9-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one

• ChemBase编号: 742309
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N1CC2(OCC1)CCCC2
• Canonical SMILES: O=C1CC(CN1CC(=O)N1CCOC2(C1)CCCC2)c1ccccc1
• InChI: InChI=1S/C20H26N2O3/c23-18-12-17(16-6-2-1-3-7-16)13-22(18)14-19(24)21-10-11-25-20(15-21)8-4-5-9-20/h1-3,6-7,17H,4-5,8-15H2
• InChIKey: IGMGIPDXKVLDHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{6-oxa-9-azaspiro[4.5]decan-9-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one
• IUPAC传统名: 1-(2-{6-oxa-9-azaspiro[4.5]decan-9-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one
• 别名: 1-[2-(6-oxa-9-azaspiro[4.5]dec-9-yl)-2-oxoethyl]-4-phenylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.426397
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3212065
• LogD (pH = 7.4): 1.3212066
• Log P: 1.3212066
• 摩尔折射率: 94.7987 cm^3
• 极化性: 37.037292 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.42
• LOG S: -3.76
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3