8-{2-[4-(hydroxymethyl)phenyl]acetyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 617907
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C18H24N2O4/c21-11-14-3-1-13(2-4-14)9-16(22)20-7-5-18(6-8-20)10-15(17(23)24)19-12-18/h1-4,15,19,21H,5-12H2,(H,23,24)
• InChIKey: RRGVREVXFPTCLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[4-(hydroxymethyl)phenyl]acetyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-{2-[4-(hydroxymethyl)phenyl]acetyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-{[4-(hydroxymethyl)phenyl]acetyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.765513
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2887204
• LogD (pH = 7.4): -2.2887394
• Log P: -2.2886772
• 摩尔折射率: 89.2679 cm^3
• 极化性: 34.851067 Å^3
• 极化表面积: 89.87 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: 5
• 质子供体: 3
• Log P: -0.28
• LOG S: -4.76
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4