2-cyclopropanecarbonyl-8-{[4-(propan-2-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 622983
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(Cc1ccc(cc1)C(C)C)CC2
• Canonical SMILES: CC(c1ccc(cc1)CN1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O)C
• InChI: InChI=1S/C23H32N2O3/c1-16(2)18-5-3-17(4-6-18)14-24-11-9-23(10-12-24)13-20(22(27)28)25(15-23)21(26)19-7-8-19/h3-6,16,19-20H,7-15H2,1-2H3,(H,27,28)
• InChIKey: PNOAEUPTEMKHBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-8-{[4-(propan-2-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-cyclopropanecarbonyl-8-[(4-isopropylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(cyclopropylcarbonyl)-8-(4-isopropylbenzyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.655807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51288414
• LogD (pH = 7.4): 0.5111792
• Log P: 0.51618874
• 摩尔折射率: 109.2274 cm^3
• 极化性: 42.61245 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.33
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5