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

• ChemBase编号: 445592
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1(CC1)C)CC2)CCOc1ccccc1
• Canonical SMILES: O=C(C1(C)CC1)N1CCC2(CC1)CN(C(=O)O2)CCOc1ccccc1
• InChI: InChI=1S/C20H26N2O4/c1-19(7-8-19)17(23)21-11-9-20(10-12-21)15-22(18(24)26-20)13-14-25-16-5-3-2-4-6-16/h2-6H,7-15H2,1H3
• InChIKey: ROEOXGYTPSDIOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methylcyclopropanecarbonyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(1-methylcyclopropanecarbonyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1-methylcyclopropyl)carbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0221586
• LogD (pH = 7.4): 2.0221593
• Log P: 2.0221593
• 摩尔折射率: 95.9782 cm^3
• 极化性: 37.733875 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.2
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5