9-{3-[(dimethylamino)methyl]benzoyl}-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 725963
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCO)CC1)c1cc(CN(C)C)ccc1
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)c2cccc(c2)CN(C)C)CCC1=O
• InChI: InChI=1S/C21H31N3O3/c1-22(2)15-17-4-3-5-18(14-17)20(27)23-10-8-21(9-11-23)7-6-19(26)24(16-21)12-13-25/h3-5,14,25H,6-13,15-16H2,1-2H3
• InChIKey: VODJAXPOQLOZSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{3-[(dimethylamino)methyl]benzoyl}-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{3-[(dimethylamino)methyl]benzoyl}-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{3-[(dimethylamino)methyl]benzoyl}-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2984173
• LogD (pH = 7.4): -0.52597785
• Log P: 0.40707633
• 摩尔折射率: 106.9269 cm^3
• 极化性: 40.838253 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: -0.23
• LOG S: -3.04
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5