8-[(3-hydroxyphenyl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 394647
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(Cc1cc(O)ccc1)CC2)C
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-23-21(26)20(18-7-3-2-4-8-18)15-22(23)10-12-24(13-11-22)16-17-6-5-9-19(25)14-17/h2-9,14,20,25H,10-13,15-16H2,1H3
• InChIKey: AMWLAVADBPUIAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-hydroxyphenyl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(3-hydroxyphenyl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(3-hydroxybenzyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.455461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.02542791
• LogD (pH = 7.4): 1.7938101
• Log P: 2.4771948
• 摩尔折射率: 103.7583 cm^3
• 极化性: 40.225357 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.37
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3