1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one

• ChemBase编号: 751432
• 分子式: C15H28N2O4
• 平均质量: 300.39382
• 单一同位素质量: 300.20490739
• SMILES: N1(C(=O)CN(CCOC)C)CCC2(CC1)OCCCC2O
• Canonical SMILES: COCCN(CC(=O)N1CCC2(CC1)OCCCC2O)C
• InChI: InChI=1S/C15H28N2O4/c1-16(9-11-20-2)12-14(19)17-7-5-15(6-8-17)13(18)4-3-10-21-15/h13,18H,3-12H2,1-2H3
• InChIKey: GVQUVIUPWDNMPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one
• IUPAC传统名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-[(2-methoxyethyl)(methyl)amino]ethanone
• 别名: 9-[N-(2-methoxyethyl)-N-methylglycyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7896588
• LogD (pH = 7.4): -1.2943442
• Log P: -1.0779959
• 摩尔折射率: 80.6004 cm^3
• 极化性: 31.674765 Å^3
• 极化表面积: 62.24 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: 1
• Log P: -0.63
• LOG S: -2.16
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5