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

• ChemBase编号: 716784
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCCc1ccc(cc1)CC)CC2)C
• Canonical SMILES: CCc1ccc(cc1)CCCC(=O)N1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C20H28N2O3/c1-3-16-7-9-17(10-8-16)5-4-6-18(23)22-13-11-20(12-14-22)15-21(2)19(24)25-20/h7-10H,3-6,11-15H2,1-2H3
• InChIKey: PLTWFNBOMTXCLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(4-ethylphenyl)butanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[4-(4-ethylphenyl)butanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[4-(4-ethylphenyl)butanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.723766
• LogD (pH = 7.4): 2.7237663
• Log P: 2.7237663
• 摩尔折射率: 97.0919 cm^3
• 极化性: 37.685596 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.77
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5