N-{[8-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide

• ChemBase编号: 347376
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: C1(C(=O)N2CCC3(OC(CNC(=O)C4CCCCC4)CC3)CC2)c2c(C(=O)C1)cccc2
• Canonical SMILES: O=C(C1CCCCC1)NCC1CCC2(O1)CCN(CC2)C(=O)C1CC(=O)c2c1cccc2
• InChI: InChI=1S/C26H34N2O4/c29-23-16-22(20-8-4-5-9-21(20)23)25(31)28-14-12-26(13-15-28)11-10-19(32-26)17-27-24(30)18-6-2-1-3-7-18/h4-5,8-9,18-19,22H,1-3,6-7,10-17H2,(H,27,30)
• InChIKey: NQRQALAYCFQWSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide
• IUPAC传统名: N-{[8-(3-oxo-1,2-dihydroindene-1-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide
• 别名: N-({8-[(3-oxo-2,3-dihydro-1H-inden-1-yl)carbonyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.321735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.185594
• LogD (pH = 7.4): 2.1855943
• Log P: 2.1855943
• 摩尔折射率: 121.7533 cm^3
• 极化性: 47.41116 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.47
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4