2-(3-methyl-3-phenylbutanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 652232
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CC(c2ccccc2)(C)C)C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCNCC2)CC(c1ccccc1)(C)C
• InChI: InChI=1S/C20H28N2O3/c1-19(2,15-6-4-3-5-7-15)13-17(23)22-14-20(8-10-21-11-9-20)12-16(22)18(24)25/h3-7,16,21H,8-14H2,1-2H3,(H,24,25)
• InChIKey: PXMJKRXWHCYUQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.881912
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4981727
• LogD (pH = 7.4): -0.49063826
• Log P: -0.4902398
• 摩尔折射率: 96.0767 cm^3
• 极化性: 37.897495 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.51
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4