7-ethyl-2-[3-(3-methoxyphenyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 687431
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C12(C(=O)N(CCC2)CC)CN(C(=O)CCc2cc(OC)ccc2)CC1
• Canonical SMILES: CCN1CCCC2(C1=O)CCN(C2)C(=O)CCc1cccc(c1)OC
• InChI: InChI=1S/C20H28N2O3/c1-3-21-12-5-10-20(19(21)24)11-13-22(15-20)18(23)9-8-16-6-4-7-17(14-16)25-2/h4,6-7,14H,3,5,8-13,15H2,1-2H3
• InChIKey: QQIJUFXAWXKPQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-ethyl-2-[3-(3-methoxyphenyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-ethyl-2-[3-(3-methoxyphenyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-ethyl-2-[3-(3-methoxyphenyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8470175
• LogD (pH = 7.4): 1.847018
• Log P: 1.847018
• 摩尔折射率: 97.4069 cm^3
• 极化性: 37.74621 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: 2.47
• LOG S: -3.82
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5