2-(3-methoxypropanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 558802
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(C(=O)CCOC)CC1
• Canonical SMILES: COCCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1)C
• InChI: InChI=1S/C20H28N2O3/c1-16-5-3-6-17(13-16)14-21-10-4-8-20(19(21)24)9-11-22(15-20)18(23)7-12-25-2/h3,5-6,13H,4,7-12,14-15H2,1-2H3
• InChIKey: QVQXJVPPRFZEEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3-methoxypropanoyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3-methoxypropanoyl)-7-(3-methylbenzyl)-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): 1.6697583
• LogD (pH = 7.4): 1.6697586
• Log P: 1.6697586
• 摩尔折射率: 97.6788 cm^3
• 极化性: 37.684246 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: 1.67
• LOG S: -2.54
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4