9-[2-(3-methylphenyl)acetyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 605519
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1cc(ccc1)C)CC2)CC=C
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)Cc2cccc(c2)C)CCC1=O
• InChI: InChI=1S/C21H28N2O2/c1-3-11-23-16-21(8-7-19(23)24)9-12-22(13-10-21)20(25)15-18-6-4-5-17(2)14-18/h3-6,14H,1,7-13,15-16H2,2H3
• InChIKey: HOAABDDNPGIVEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(3-methylphenyl)acetyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(3-methylphenyl)acetyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-allyl-9-[(3-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3806179
• LogD (pH = 7.4): 2.380618
• Log P: 2.380618
• 摩尔折射率: 100.3472 cm^3
• 极化性: 38.591484 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.18
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4