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

• ChemBase编号: 554616
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1cc(ccc1)C)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)Cc2cccc(c2)C)CCC1=O)C
• InChI: InChI=1S/C22H33N3O2/c1-18-5-4-6-19(15-18)16-21(27)24-11-9-22(10-12-24)8-7-20(26)25(17-22)14-13-23(2)3/h4-6,15H,7-14,16-17H2,1-3H3
• InChIKey: XEAJMSRLMILLCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-[2-(3-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-[2-(3-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-[(3-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1866641
• LogD (pH = 7.4): 0.56864965
• Log P: 1.6680129
• 摩尔折射率: 109.2036 cm^3
• 极化性: 42.2007 Å^3
• 极化表面积: 43.86 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: 2.25
• LOG S: -3.83
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5