8-cyclopropanecarbonyl-2-(2-phenylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 736553
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)CCc1ccccc1
• Canonical SMILES: OC(=O)C1CC2(CN1CCc1ccccc1)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C21H28N2O3/c24-19(17-6-7-17)22-12-9-21(10-13-22)14-18(20(25)26)23(15-21)11-8-16-4-2-1-3-5-16/h1-5,17-18H,6-15H2,(H,25,26)
• InChIKey: NOABAFAAADNUPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6178154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4390426
• LogD (pH = 7.4): -0.43912917
• Log P: -0.43901393
• 摩尔折射率: 99.7916 cm^3
• 极化性: 38.936535 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -5.54
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5