8-(1-phenylcyclopentanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 575648
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C(=O)(C1(c2ccccc2)CCCC1)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)C1(CCCC1)c1ccccc1
• InChI: InChI=1S/C21H28N2O3/c24-18(25)17-14-20(15-22-17)10-12-23(13-11-20)19(26)21(8-4-5-9-21)16-6-2-1-3-7-16/h1-3,6-7,17,22H,4-5,8-15H2,(H,24,25)
• InChIKey: IXZPJFCEUAAJDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-phenylcyclopentanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(1-phenylcyclopentanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(1-phenylcyclopentyl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5206388
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0030630874
• LogD (pH = 7.4): 0.003015827
• Log P: 0.0030866463
• 摩尔折射率: 98.9273 cm^3
• 极化性: 39.010178 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -5.84
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3