2-methyl-4-[4-({8-methyl-2,8-diazaspiro[5.5]undecan-2-yl}methyl)phenyl]butan-2-ol

• ChemBase编号: 375760
• 分子式: C22H36N2O
• 平均质量: 344.53404
• 单一同位素质量: 344.28276378
• SMILES: N1(CC2(CN(CCC2)C)CCC1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CN1CCCC2(C1)CCCN(C2)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C22H36N2O/c1-21(2,25)13-10-19-6-8-20(9-7-19)16-24-15-5-12-22(18-24)11-4-14-23(3)17-22/h6-9,25H,4-5,10-18H2,1-3H3
• InChIKey: XIOHRRCCAONXHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-({8-methyl-2,8-diazaspiro[5.5]undecan-2-yl}methyl)phenyl]butan-2-ol
• IUPAC传统名: 2-methyl-4-[4-({8-methyl-2,8-diazaspiro[5.5]undecan-2-yl}methyl)phenyl]butan-2-ol
• 别名: 2-methyl-4-{4-[(8-methyl-2,8-diazaspiro[5.5]undec-2-yl)methyl]phenyl}-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9493468
• LogD (pH = 7.4): 0.7001122
• Log P: 3.5700254
• 摩尔折射率: 107.2122 cm^3
• 极化性: 41.97111 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -3.63
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5