2-(2-hydroxyethyl)-8-[2-(4-methylphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 836785
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)Cc2ccc(cc2)C)CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)Cc2ccc(cc2)C)CCC1=O
• InChI: InChI=1S/C20H28N2O3/c1-16-3-5-17(6-4-16)13-19(25)21-10-2-8-20(14-21)9-7-18(24)22(15-20)11-12-23/h3-6,23H,2,7-15H2,1H3
• InChIKey: SCPQFBPVTUOQGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-[2-(4-methylphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[2-(4-methylphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-[(4-methylphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

Provided by Chembridge

• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.08

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.574227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1151735
• LogD (pH = 7.4): 1.1151738
• Log P: 1.1151738
• 摩尔折射率: 97.3228 cm^3
• 极化性: 37.613186 Å^3
• 极化表面积: 60.85 Å^2