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

• ChemBase编号: 604788
• 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(C(=O)C(CC)C)CC2)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)C(CC)C)C
• InChI: InChI=1S/C18H33N3O4/c1-5-15(2)16(22)20-8-6-18(7-9-20)14-21(17(23)25-18)11-10-19(3)12-13-24-4/h15H,5-14H2,1-4H3
• InChIKey: NDWWDNZDFDTUKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8557731
• LogD (pH = 7.4): -0.083878614
• Log P: 0.702059
• 摩尔折射率: 96.3908 cm^3
• 极化性: 37.78578 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.4
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8