8-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 694174
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C22H32N2O4/c1-21(2,28)9-8-16-4-6-17(7-5-16)15-24-12-10-22(11-13-24)18(20(26)27)14-19(25)23(22)3/h4-7,18,28H,8-15H2,1-3H3,(H,26,27)
• InChIKey: IDATVMYHGFQJHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[4-(3-hydroxy-3-methylbutyl)benzyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9647129
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3752226
• LogD (pH = 7.4): -1.3824708
• Log P: -1.3686681
• 摩尔折射率: 108.4227 cm^3
• 极化性: 42.12824 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.47
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6