7-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 426593
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(C(=O)CCC2(C1)COCC2)Cc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccc(cc1)N1CCCC1=O)COCC2
• InChI: InChI=1S/C19H24N2O3/c22-17-7-8-19(9-11-24-14-19)13-20(17)12-15-3-5-16(6-4-15)21-10-1-2-18(21)23/h3-6H,1-2,7-14H2
• InChIKey: BYQAVSVLPULWSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[4-(2-oxopyrrolidin-1-yl)benzyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.77368397
• LogD (pH = 7.4): 0.7736841
• Log P: 0.7736841
• 摩尔折射率: 90.9064 cm^3
• 极化性: 35.182846 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: 0.64
• LOG S: -2.79
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3