2-(2-hydroxyethyl)-9-{[4-(propan-2-yloxy)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 682650
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(OC(C)C)cc1)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2ccc(cc2)OC(C)C)CCC1=O
• InChI: InChI=1S/C21H32N2O3/c1-17(2)26-19-5-3-18(4-6-19)15-22-11-9-21(10-12-22)8-7-20(25)23(16-21)13-14-24/h3-6,17,24H,7-16H2,1-2H3
• InChIKey: WTNTYAYLDSTPFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-{[4-(propan-2-yloxy)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-[(4-isopropoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-(4-isopropoxybenzyl)-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): -1.3401285
• LogD (pH = 7.4): 0.34699747
• Log P: 1.7247956
• 摩尔折射率: 103.6857 cm^3
• 极化性: 40.52003 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.64
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6