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

• ChemBase编号: 580284
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C1CCN(CC1)Cc1ccccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C22H31N3O3/c1-23-20(26)15-19(21(27)28)22(23)9-13-25(14-10-22)18-7-11-24(12-8-18)16-17-5-3-2-4-6-17/h2-6,18-19H,7-16H2,1H3,(H,27,28)
• InChIKey: OAHBGGVKHPSZSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9997873
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6669312
• LogD (pH = 7.4): -2.1992207
• Log P: -2.0678954
• 摩尔折射率: 108.6449 cm^3
• 极化性: 42.378315 Å^3
• 极化表面积: 64.09 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: 1
• Log P: 1.91
• LOG S: -3.64
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4