2-[2-(dimethylamino)ethyl]-8-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 454029
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCN(C)C)CCC1)C(n1cccc1)(C)C
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)C(n2cccc2)(C)C)CCC1=O)C
• InChI: InChI=1S/C21H34N4O2/c1-20(2,25-12-5-6-13-25)19(27)24-11-7-9-21(17-24)10-8-18(26)23(16-21)15-14-22(3)4/h5-6,12-13H,7-11,14-17H2,1-4H3
• InChIKey: JZQSMUOXVQVZAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-[2-methyl-2-(pyrrol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]-2,8-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): -1.3988525
• LogD (pH = 7.4): 0.35646132
• Log P: 1.4558243
• 摩尔折射率: 107.6481 cm^3
• 极化性: 41.827213 Å^3
• 极化表面积: 48.79 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: 1.82
• LOG S: -3.48
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 5