3-ethyl-8-[2-(4-propanoylphenoxy)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 525851
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)COc1ccc(C(=O)CC)cc1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)COc1ccc(cc1)C(=O)CC
• InChI: InChI=1S/C20H26N2O5/c1-3-17(23)15-5-7-16(8-6-15)26-13-18(24)22-11-9-20(10-12-22)14-21(4-2)19(25)27-20/h5-8H,3-4,9-14H2,1-2H3
• InChIKey: PIYAEGFSJITLOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[2-(4-propanoylphenoxy)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[2-(4-propanoylphenoxy)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[(4-propionylphenoxy)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 16.397434
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1741941
• LogD (pH = 7.4): 1.1741941
• Log P: 1.1741941
• 摩尔折射率: 99.2662 cm^3
• 极化性: 38.536655 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.62
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6