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

• ChemBase编号: 531341
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)c1cc(c(cc1)O)C)CC2
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C21H26N2O5/c1-13-10-15(4-5-17(13)24)18(25)22-8-6-21(7-9-22)11-16(20(27)28)23(12-21)19(26)14-2-3-14/h4-5,10,14,16,24H,2-3,6-9,11-12H2,1H3,(H,27,28)
• InChIKey: LKOXNTHHAWJOKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6530125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.274837
• LogD (pH = 7.4): -1.7699939
• Log P: 1.5695993
• 摩尔折射率: 102.3878 cm^3
• 极化性: 39.075603 Å^3
• 极化表面积: 98.15 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: 5
• 质子供体: 2
• Log P: 0.16
• LOG S: -2.88
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 3