8-(2,3-dihydro-1H-inden-2-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 691207
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C1Cc3c(C1)cccc3)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H30N2O2/c1-2-9-23-15-21(14-19(23)20(24)25)7-10-22(11-8-21)18-12-16-5-3-4-6-17(16)13-18/h3-6,18-19H,2,7-15H2,1H3,(H,24,25)
• InChIKey: MJQONDPYXVJLGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1H-inden-2-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(2,3-dihydro-1H-inden-2-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(2,3-dihydro-1H-inden-2-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.8827828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.86275
• LogD (pH = 7.4): -1.6131567
• Log P: 0.369613
• 摩尔折射率: 100.3736 cm^3
• 极化性: 39.17492 Å^3
• 极化表面积: 43.78 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: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -6.76
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4