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

• ChemBase编号: 488656
• 分子式: C22H23ClN2O3
• 平均质量: 398.88262
• 单一同位素质量: 398.13972029
• SMILES: C(=O)(c1c(O)cccc1)N1CCC2(CN(C(=O)C2)Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)C(=O)c1ccccc1O
• InChI: InChI=1S/C22H23ClN2O3/c23-17-7-5-16(6-8-17)14-25-15-22(13-20(25)27)9-11-24(12-10-22)21(28)18-3-1-2-4-19(18)26/h1-8,26H,9-15H2
• InChIKey: IYPLCDDSEAZVBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.176147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3852572
• LogD (pH = 7.4): 3.3194537
• Log P: 3.3861654
• 摩尔折射率: 108.8892 cm^3
• 极化性: 41.561913 Å^3
• 极化表面积: 60.85 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: 2.66
• LOG S: -3.8
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3