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

• ChemBase编号: 380183
• 分子式: C18H31N3O5
• 平均质量: 369.45584
• 单一同位素质量: 369.22637111
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1COCC1)CC2)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)C1COCC1)C
• InChI: InChI=1S/C18H31N3O5/c1-19(10-12-24-2)8-9-21-14-18(26-17(21)23)4-6-20(7-5-18)16(22)15-3-11-25-13-15/h15H,3-14H2,1-2H3
• InChIKey: SQTKNQLOLRYVAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(oxolane-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(oxolane-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-(tetrahydrofuran-3-ylcarbonyl)-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): -3.411519
• LogD (pH = 7.4): -1.6396248
• Log P: -0.8536872
• 摩尔折射率: 96.5841 cm^3
• 极化性: 37.794556 Å^3
• 极化表面积: 71.55 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: -0.93
• LOG S: -2.41
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 7