8-[1-(4-methoxyphenyl)piperidin-4-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 494099
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C1CCN(c3ccc(cc3)OC)CC1)CC2
• Canonical SMILES: COc1ccc(cc1)N1CCC(CC1)N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C21H29N3O4/c1-28-17-4-2-15(3-5-17)23-10-6-16(7-11-23)24-12-8-21(9-13-24)18(20(26)27)14-19(25)22-21/h2-5,16,18H,6-14H2,1H3,(H,22,25)(H,26,27)
• InChIKey: QXYHJHMBZSUKAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(4-methoxyphenyl)piperidin-4-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[1-(4-methoxyphenyl)piperidin-4-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[1-(4-methoxyphenyl)piperidin-4-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.880868
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2633734
• LogD (pH = 7.4): -2.2245455
• Log P: -2.2225225
• 摩尔折射率: 106.0973 cm^3
• 极化性: 40.852745 Å^3
• 极化表面积: 82.11 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: 0.67
• LOG S: -2.6
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4