8-[2-(dimethylamino)benzoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 700326
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)c2ccccc2N(C)C)CCC1=O
• InChI: InChI=1S/C21H31N3O3/c1-22(2)18-8-5-4-7-17(18)20(26)24-12-6-10-21(16-24)11-9-19(25)23(15-21)13-14-27-3/h4-5,7-8H,6,9-16H2,1-3H3
• InChIKey: DDTMBGDKKXBMRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethylamino)benzoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(dimethylamino)benzoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[2-(dimethylamino)benzoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.372422
• LogD (pH = 7.4): 1.3727531
• Log P: 1.3727574
• 摩尔折射率: 107.41 cm^3
• 极化性: 40.53321 Å^3
• 极化表面积: 53.09 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: 0.69
• LOG S: -2.51
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5