2-(2-hydroxyethyl)-8-{[4-(propan-2-yloxy)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 643532
• 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)CN(Cc1ccc(OC(C)C)cc1)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2ccc(cc2)OC(C)C)CCC1=O
• InChI: InChI=1S/C21H32N2O3/c1-17(2)26-19-6-4-18(5-7-19)14-22-11-3-9-21(15-22)10-8-20(25)23(16-21)12-13-24/h4-7,17,24H,3,8-16H2,1-2H3
• InChIKey: MERQPEJZBUULJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-{[4-(propan-2-yloxy)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[(4-isopropoxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-(4-isopropoxybenzyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1019179
• LogD (pH = 7.4): 0.6198656
• Log P: 1.8807031
• 摩尔折射率: 103.5317 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: 2.25
• LOG S: -3.75
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6