2-[(4-chlorophenyl)methyl]-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 795264
• 分子式: C22H25ClN2O2
• 平均质量: 384.8991
• 单一同位素质量: 384.16045573
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cc(O)ccc1)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)Cc1cccc(c1)O
• InChI: InChI=1S/C22H25ClN2O2/c23-19-6-4-17(5-7-19)15-25-16-22(13-21(25)27)8-10-24(11-9-22)14-18-2-1-3-20(26)12-18/h1-7,12,26H,8-11,13-16H2
• InChIKey: VLEAFRFANBJVGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-(3-hydroxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 9.469329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5982981
• LogD (pH = 7.4): 2.3590524
• Log P: 3.1394448
• 摩尔折射率: 108.5601 cm^3
• 极化性: 42.073483 Å^3
• 极化表面积: 43.78 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: 3.23
• LOG S: -4.18
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4