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

• ChemBase编号: 572100
• 分子式: C15H27N3O5
• 平均质量: 329.39198
• 单一同位素质量: 329.19507098
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CO)CC2)CCN(CCOC)C
• Canonical SMILES: OCC(=O)N1CCC2(CC1)CN(C(=O)O2)CCN(CCOC)C
• InChI: InChI=1S/C15H27N3O5/c1-16(9-10-22-2)7-8-18-12-15(23-14(18)21)3-5-17(6-4-15)13(20)11-19/h19H,3-12H2,1-2H3
• InChIKey: WCIWNGYRNDUNLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.632791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3611116
• LogD (pH = 7.4): -2.5892177
• Log P: -1.8032799
• 摩尔折射率: 84.2906 cm^3
• 极化性: 32.95177 Å^3
• 极化表面积: 82.55 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: 1
• Log P: -1.5
• LOG S: -1.63
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 7