2-ethyl-9-[2-(4-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 537049
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1ccc(cc1)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)Cc2ccc(cc2)C)CCC1=O
• InChI: InChI=1S/C20H28N2O2/c1-3-21-15-20(9-8-18(21)23)10-12-22(13-11-20)19(24)14-17-6-4-16(2)5-7-17/h4-7H,3,8-15H2,1-2H3
• InChIKey: NPDSYJXWEKJMMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[2-(4-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[2-(4-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(4-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): 2.006176
• LogD (pH = 7.4): 2.0061762
• Log P: 2.0061762
• 摩尔折射率: 95.9331 cm^3
• 极化性: 36.989273 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.63
• LOG S: -3.84
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3