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

• ChemBase编号: 760322
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCCc1ccc(cc1)OC)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)CCCc1ccc(cc1)OC
• InChI: InChI=1S/C20H28N2O4/c1-3-21-15-20(26-19(21)24)11-13-22(14-12-20)18(23)6-4-5-16-7-9-17(25-2)10-8-16/h7-10H,3-6,11-15H2,1-2H3
• InChIKey: MYJQZBQJWIOTIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[4-(4-methoxyphenyl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[4-(4-methoxyphenyl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[4-(4-methoxyphenyl)butanoyl]-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): 1.9649129
• LogD (pH = 7.4): 1.964913
• Log P: 1.964913
• 摩尔折射率: 98.6615 cm^3
• 极化性: 38.452663 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.42
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6