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

• ChemBase编号: 391320
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1c(C)cccc1)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)Cc2ccccc2C)CCC1=O
• InChI: InChI=1S/C20H28N2O3/c1-16-4-2-3-5-17(16)14-19(25)21-10-8-20(9-11-21)7-6-18(24)22(15-20)12-13-23/h2-5,23H,6-15H2,1H3
• InChIKey: XTBHFYXVYLHDEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9592661
• LogD (pH = 7.4): 0.95926636
• Log P: 0.95926636
• 摩尔折射率: 97.4768 cm^3
• 极化性: 37.613396 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.97
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4