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

• ChemBase编号: 689293
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(ccc1)C)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)Cc2cccc(c2)C)CCC1=O)C
• InChI: InChI=1S/C21H33N3O/c1-18-5-4-6-19(15-18)16-23-11-9-21(10-12-23)8-7-20(25)24(17-21)14-13-22(2)3/h4-6,15H,7-14,16-17H2,1-3H3
• InChIKey: OIENQMVXBFOLDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-[(3-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-[(3-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-(3-methylbenzyl)-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): -3.823403
• LogD (pH = 7.4): -0.5955943
• Log P: 2.3312519
• 摩尔折射率: 104.8231 cm^3
• 极化性: 40.696304 Å^3
• 极化表面积: 26.79 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: 2.57
• LOG S: -3.9
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5