2-acetyl-8-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 608708
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1ncnn1CC)CC2)C(=O)C
• Canonical SMILES: CCn1ncnc1CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C16H25N5O3/c1-3-21-14(17-11-18-21)9-19-6-4-16(5-7-19)8-13(15(23)24)20(10-16)12(2)22/h11,13H,3-10H2,1-2H3,(H,23,24)
• InChIKey: RSDAIBPBIFHAKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4314048
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2899933
• LogD (pH = 7.4): -3.7001019
• Log P: -3.2884283
• 摩尔折射率: 99.7905 cm^3
• 极化性: 33.82096 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.47
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 4