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

• ChemBase编号: 491017
• 分子式: C14H27N3O3
• 平均质量: 285.38248
• 单一同位素质量: 285.20524174
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C)C
• InChI: InChI=1S/C14H27N3O3/c1-15-6-4-14(5-7-15)12-17(13(18)20-14)9-8-16(2)10-11-19-3/h4-12H2,1-3H3
• InChIKey: ZVSMEGBQUNPECL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-methyl-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): -5.6649647
• LogD (pH = 7.4): -2.1459458
• Log P: -0.21292615
• 摩尔折射率: 78.3172 cm^3
• 极化性: 30.721256 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.11
• LOG S: -1.49
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6