8-(2-hydroxy-5-methylbenzoyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 743581
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: c1(C(=O)N2CCC3(CN(C(C(=O)O)C3)CCC)CC2)c(ccc(c1)C)O
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1cc(C)ccc1O
• InChI: InChI=1S/C20H28N2O4/c1-3-8-22-13-20(12-16(22)19(25)26)6-9-21(10-7-20)18(24)15-11-14(2)4-5-17(15)23/h4-5,11,16,23H,3,6-10,12-13H2,1-2H3,(H,25,26)
• InChIKey: IZJLIXSQLLEETO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-hydroxy-5-methylbenzoyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(2-hydroxy-5-methylbenzoyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(2-hydroxy-5-methylbenzoyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3590994
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.36100736
• LogD (pH = 7.4): 0.3304398
• Log P: 0.36122736
• 摩尔折射率: 99.99 cm^3
• 极化性: 38.229042 Å^3
• 极化表面积: 81.08 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: 2
• Log P: 1.82
• LOG S: -4.87
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4