2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 369982
• 分子式: C25H26N4O5
• 平均质量: 462.49774
• 单一同位素质量: 462.19031995
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)NCC1OC2(CCN(C(=O)c3ccncc3)CC2)CC1
• Canonical SMILES: O=C(CN1C(=O)c2c(C1=O)cccc2)NCC1CCC2(O1)CCN(CC2)C(=O)c1ccncc1
• InChI: InChI=1S/C25H26N4O5/c30-21(16-29-23(32)19-3-1-2-4-20(19)24(29)33)27-15-18-5-8-25(34-18)9-13-28(14-10-25)22(31)17-6-11-26-12-7-17/h1-4,6-7,11-12,18H,5,8-10,13-16H2,(H,27,30)
• InChIKey: ZGFWAKZPXFUFDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: 2-(1,3-dioxoisoindol-2-yl)-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-[(8-isonicotinoyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.557936
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.04150605
• LogD (pH = 7.4): 0.044339776
• Log P: 0.044376083
• 摩尔折射率: 123.3952 cm^3
• 极化性: 46.43726 Å^3
• 极化表面积: 108.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -5.33
• 极化表面积: 108.91 Å^2
• 可自由旋转的化学键: 5