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

• ChemBase编号: 554173
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C1Cc3c(C1)cccc3)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H26N2O3/c1-14(23)22-13-20(12-18(22)19(24)25)6-8-21(9-7-20)17-10-15-4-2-3-5-16(15)11-17/h2-5,17-18H,6-13H2,1H3,(H,24,25)
• InChIKey: KQWMPJJOFMXZKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.746942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1252776
• LogD (pH = 7.4): -1.1207179
• Log P: -1.1198258
• 摩尔折射率: 95.3722 cm^3
• 极化性: 37.018475 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.29
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2