2-(acetamidomethyl)-N-(quinolin-8-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 785641
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)C)CC2)CC1)Nc1c2ncccc2ccc1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)C(=O)Nc1cccc2c1nccc2
• InChI: InChI=1S/C21H26N4O3/c1-15(26)23-14-17-7-8-21(28-17)9-12-25(13-10-21)20(27)24-18-6-2-4-16-5-3-11-22-19(16)18/h2-6,11,17H,7-10,12-14H2,1H3,(H,23,26)(H,24,27)
• InChIKey: IOTSYWQAFOGLFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(acetamidomethyl)-N-(quinolin-8-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 2-(acetamidomethyl)-N-(quinolin-8-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• 别名: 2-[(acetylamino)methyl]-N-quinolin-8-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 11.771314
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.85164064
• LogD (pH = 7.4): 0.85474205
• Log P: 0.85479957
• 摩尔折射率: 106.2823 cm^3
• 极化性: 41.817528 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.98
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3