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

• ChemBase编号: 387704
• 分子式: C20H27ClN2O3
• 平均质量: 378.89298
• 单一同位素质量: 378.17102041
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C(C(C)C)O)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: CC(C(C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl)O)C
• InChI: InChI=1S/C20H27ClN2O3/c1-14(2)18(25)19(26)22-9-7-20(8-10-22)11-17(24)23(13-20)12-15-3-5-16(21)6-4-15/h3-6,14,18,25H,7-13H2,1-2H3
• InChIKey: BWQZZPCNHWEZTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.947268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8245676
• LogD (pH = 7.4): 1.8245665
• Log P: 1.8245677
• 摩尔折射率: 101.4295 cm^3
• 极化性: 39.57463 Å^3
• 极化表面积: 60.85 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: 2.38
• LOG S: -4.0
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4