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

• ChemBase编号: 360706
• 分子式: C18H33N3O4
• 平均质量: 355.47232
• 单一同位素质量: 355.24710655
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C1COCCC1)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C1CCCOC1)C
• InChI: InChI=1S/C18H33N3O4/c1-19(11-13-23-2)9-10-21-15-18(25-17(21)22)5-7-20(8-6-18)16-4-3-12-24-14-16/h16H,3-15H2,1-2H3
• InChIKey: QDQHWUBPPHAFNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(oxan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(oxan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(tetrahydro-2H-pyran-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): -5.3103366
• LogD (pH = 7.4): -1.8085715
• Log P: 0.20566288
• 摩尔折射率: 96.5719 cm^3
• 极化性: 38.059902 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: 0.05
• LOG S: -2.14
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 7