2-(3,3-dimethylbutanoyl)-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 506104
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(C(=O)CC(C)(C)C)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)CC(C)(C)C
• InChI: InChI=1S/C22H32N2O3/c1-21(2,3)14-19(25)24-12-10-22(16-24)9-6-11-23(20(22)26)15-17-7-5-8-18(13-17)27-4/h5,7-8,13H,6,9-12,14-16H2,1-4H3
• InChIKey: QEWUDEGCVDPJEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,3-dimethylbutanoyl)-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3,3-dimethylbutanoyl)-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3,3-dimethylbutanoyl)-7-(3-methoxybenzyl)-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): 2.667945
• LogD (pH = 7.4): 2.6679454
• Log P: 2.6679454
• 摩尔折射率: 106.1996 cm^3
• 极化性: 41.424862 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: 2.42
• LOG S: -3.74
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4