2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 750619
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C12(CCN(CC(=O)NCc3c(OC)cccc3)CC1)OCCCC2O
• Canonical SMILES: COc1ccccc1CNC(=O)CN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C19H28N2O4/c1-24-16-6-3-2-5-15(16)13-20-18(23)14-21-10-8-19(9-11-21)17(22)7-4-12-25-19/h2-3,5-6,17,22H,4,7-14H2,1H3,(H,20,23)
• InChIKey: JBDOPFCUVCQLNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-N-[(2-methoxyphenyl)methyl]acetamide
• 别名: 2-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-N-(2-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.964549
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3376119
• LogD (pH = 7.4): 0.11982922
• Log P: 0.31210542
• 摩尔折射率: 95.736 cm^3
• 极化性: 37.540916 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.15
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5