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

• ChemBase编号: 431363
• 分子式: C17H31N3O4
• 平均质量: 341.44574
• 单一同位素质量: 341.23145649
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CO)CC2)CCCN(CC(C)C)C
• Canonical SMILES: OCC(=O)N1CCC2(CC1)CN(C(=O)O2)CCCN(CC(C)C)C
• InChI: InChI=1S/C17H31N3O4/c1-14(2)11-18(3)7-4-8-20-13-17(24-16(20)23)5-9-19(10-6-17)15(22)12-21/h14,21H,4-13H2,1-3H3
• InChIKey: WHDNUYKKFHVPFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.632902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.915994
• LogD (pH = 7.4): -3.0430274
• Log P: -0.45204145
• 摩尔折射率: 91.8567 cm^3
• 极化性: 35.881233 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.5
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7