3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(oxolan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 426994
• 分子式: C17H31N3O4
• 平均质量: 341.44574
• 单一同位素质量: 341.23145649
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C1CCOC1)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C1COCC1)C
• InChI: InChI=1S/C17H31N3O4/c1-18(10-12-22-2)8-9-20-14-17(24-16(20)21)4-6-19(7-5-17)15-3-11-23-13-15/h15H,3-14H2,1-2H3
• InChIKey: DASUFQRHAXDTCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(oxolan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(oxolan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(tetrahydrofuran-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.58176
• LogD (pH = 7.4): -2.037787
• Log P: -0.31169978
• 摩尔折射率: 91.9273 cm^3
• 极化性: 36.22464 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.46
• LOG S: -1.07
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 7