2-methoxy-5-({1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)phenol

• ChemBase编号: 763524
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(Cc1cc(c(cc1)OC)O)CC2
• Canonical SMILES: COc1ccc(cc1O)CN1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-24-17-20(19-6-4-3-5-7-19)15-23(24)10-12-25(13-11-23)16-18-8-9-22(27-2)21(26)14-18/h3-9,14,20,26H,10-13,15-17H2,1-2H3
• InChIKey: UJEFTUZULVWTOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-({1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)phenol
• IUPAC传统名: 2-methoxy-5-({1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)phenol
• 别名: 2-methoxy-5-[(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.726349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2628175
• LogD (pH = 7.4): 0.42081168
• Log P: 2.443369
• 摩尔折射率: 110.4931 cm^3
• 极化性: 43.000385 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.53
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4