4-({2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)phenol

• ChemBase编号: 857921
• 分子式: C24H32N2O
• 平均质量: 364.52368
• 单一同位素质量: 364.25146365
• SMILES: N1(CC(CC2(C1)CCN(Cc1ccc(cc1)O)CC2)c1ccccc1)CC
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)Cc1ccc(cc1)O)c1ccccc1
• InChI: InChI=1S/C24H32N2O/c1-2-25-18-22(21-6-4-3-5-7-21)16-24(19-25)12-14-26(15-13-24)17-20-8-10-23(27)11-9-20/h3-11,22,27H,2,12-19H2,1H3
• InChIKey: JJUABYMWHHAIDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)phenol
• IUPAC传统名: 4-({2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)phenol
• 别名: 4-[(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.371526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7622454
• LogD (pH = 7.4): 1.0257262
• Log P: 3.4596312
• 摩尔折射率: 113.4334 cm^3
• 极化性: 44.202312 Å^3
• 极化表面积: 26.71 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: 4.38
• LOG S: -4.01
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4