8-(2-methoxybutanoyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 782595
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(OC)CC)CC2)CCOc1ccccc1
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)OC(=O)N(C2)CCOc1ccccc1)OC
• InChI: InChI=1S/C20H28N2O5/c1-3-17(25-2)18(23)21-11-9-20(10-12-21)15-22(19(24)27-20)13-14-26-16-7-5-4-6-8-16/h4-8,17H,3,9-15H2,1-2H3
• InChIKey: RTRHUCLHYMGFNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methoxybutanoyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-methoxybutanoyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2-methoxybutanoyl)-3-(2-phenoxyethyl)-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): 1.6035138
• LogD (pH = 7.4): 1.6035138
• Log P: 1.6035138
• 摩尔折射率: 99.5493 cm^3
• 极化性: 39.17147 Å^3
• 极化表面积: 68.31 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: 0
• Log P: 2.61
• LOG S: -4.17
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7