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

• ChemBase编号: 440141
• 分子式: C18H31N3O4
• 平均质量: 353.45644
• 单一同位素质量: 353.23145649
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CO)CC2)CCN(C1CCCCC1)C
• Canonical SMILES: OCC(=O)N1CCC2(CC1)CN(C(=O)O2)CCN(C1CCCCC1)C
• InChI: InChI=1S/C18H31N3O4/c1-19(15-5-3-2-4-6-15)11-12-21-14-18(25-17(21)24)7-9-20(10-8-18)16(23)13-22/h15,22H,2-14H2,1H3
• InChIKey: TVVZFSPANADPLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.632819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3314662
• LogD (pH = 7.4): -2.0152063
• Log P: 0.042966183
• 摩尔折射率: 94.2613 cm^3
• 极化性: 36.997166 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.96
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5