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

• ChemBase编号: 682500
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)c1c(c(OC)ccc1)C)CC2)C(=O)C
• Canonical SMILES: COc1cccc(c1C)C(=O)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C20H26N2O5/c1-13-15(5-4-6-17(13)27-3)18(24)21-9-7-20(8-10-21)11-16(19(25)26)22(12-20)14(2)23/h4-6,16H,7-12H2,1-3H3,(H,25,26)
• InChIKey: BMACNNJXRPRLTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5934076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9660385
• LogD (pH = 7.4): -2.4096384
• Log P: 0.93569714
• 摩尔折射率: 99.4709 cm^3
• 极化性: 38.029762 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: 0.73
• LOG S: -2.55
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3