2-(3-methylbut-2-en-1-yl)-N-(2-methylphenyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 816885
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C(=O)(N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1)Nc1c(C)cccc1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)Nc1ccccc1C)C
• InChI: InChI=1S/C21H29N3O2/c1-16(2)8-11-24-15-21(14-19(24)25)9-12-23(13-10-21)20(26)22-18-7-5-4-6-17(18)3/h4-8H,9-15H2,1-3H3,(H,22,26)
• InChIKey: FJLBZLDHNFDWPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylbut-2-en-1-yl)-N-(2-methylphenyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 2-(3-methylbut-2-en-1-yl)-N-(2-methylphenyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
• 别名: 2-(3-methyl-2-buten-1-yl)-N-(2-methylphenyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.609077
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6394045
• LogD (pH = 7.4): 2.6394048
• Log P: 2.639405
• 摩尔折射率: 106.1116 cm^3
• 极化性: 39.715584 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.56
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3