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

• ChemBase编号: 584522
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: N1(C(=O)c2cc(c(cc2)OC)C)C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CC2(CC1C(=O)O)CCN(CC2)C(=O)C
• InChI: InChI=1S/C20H26N2O5/c1-13-10-15(4-5-17(13)27-3)18(24)22-12-20(11-16(22)19(25)26)6-8-21(9-7-20)14(2)23/h4-5,10,16H,6-9,11-12H2,1-3H3,(H,25,26)
• InChIKey: HDSNZUQXZKUWLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5900302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.96929854
• LogD (pH = 7.4): -2.4108033
• Log P: 0.93569714
• 摩尔折射率: 99.4709 cm^3
• 极化性: 38.02825 Å^3
• 极化表面积: 87.15 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: 1
• Log P: 0.69
• LOG S: -2.52
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3