8-cyclopropanecarbonyl-2-(4-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 831452
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)c2ccc(cc2)C)C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C21H26N2O4/c1-14-2-4-16(5-3-14)19(25)23-13-21(12-17(23)20(26)27)8-10-22(11-9-21)18(24)15-6-7-15/h2-5,15,17H,6-13H2,1H3,(H,26,27)
• InChIKey: FDZPXVPZUFLZJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.702448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.076700546
• LogD (pH = 7.4): -1.4313301
• Log P: 1.8731647
• 摩尔折射率: 100.4069 cm^3
• 极化性: 38.434948 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 0.53
• LOG S: -2.35
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3