8-cyclopropanecarbonyl-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 537595
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C21H28N2O5/c1-28-18-10-14(2-5-17(18)24)12-23-13-21(11-16(23)20(26)27)6-8-22(9-7-21)19(25)15-3-4-15/h2,5,10,15-16,24H,3-4,6-9,11-13H2,1H3,(H,26,27)
• InChIKey: KCVWTTCYOZHCFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopropanecarbonyl-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-cyclopropanecarbonyl-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(cyclopropylcarbonyl)-2-(4-hydroxy-3-methoxybenzyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2126659
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1882894
• LogD (pH = 7.4): -1.1942517
• Log P: -1.1882772
• 摩尔折射率: 103.4807 cm^3
• 极化性: 40.330593 Å^3
• 极化表面积: 90.31 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: 6
• 质子供体: 2
• Log P: 0.45
• LOG S: -4.49
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 5