8-(4-oxo-4-phenylbutyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 519895
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1C(C(=O)O)CC2(C1)CCN(CC2)CCCC(=O)c1ccccc1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C19H26N2O3/c22-17(15-5-2-1-3-6-15)7-4-10-21-11-8-19(9-12-21)13-16(18(23)24)20-14-19/h1-3,5-6,16,20H,4,7-14H2,(H,23,24)
• InChIKey: VJHHYVSZOWOYMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-oxo-4-phenylbutyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(4-oxo-4-phenylbutyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(4-oxo-4-phenylbutyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.0193996
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8415964
• LogD (pH = 7.4): -2.132671
• Log P: -0.8662371
• 摩尔折射率: 92.815 cm^3
• 极化性: 36.426655 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.35
• LOG S: -4.83
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6