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

• ChemBase编号: 435899
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)c1ccc(cc1)OCCC)CC2)C(=O)C
• Canonical SMILES: CCCOc1ccc(cc1)C(=O)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C21H28N2O5/c1-3-12-28-17-6-4-16(5-7-17)19(25)22-10-8-21(9-11-22)13-18(20(26)27)23(14-21)15(2)24/h4-7,18H,3,8-14H2,1-2H3,(H,26,27)
• InChIKey: MVYUJNCAELGYCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5993586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.59439045
• LogD (pH = 7.4): -2.0416644
• Log P: 1.301606
• 摩尔折射率: 103.7023 cm^3
• 极化性: 39.933434 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.13
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5