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

• ChemBase编号: 683077
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: c1(n(c(nn1)C)C)CN1CCC2(CN(C(C(=O)O)C2)C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)Cc1nnc(n1C)C
• InChI: InChI=1S/C16H25N5O3/c1-11-17-18-14(19(11)3)9-20-6-4-16(5-7-20)8-13(15(23)24)21(10-16)12(2)22/h13H,4-10H2,1-3H3,(H,23,24)
• InChIKey: HMXMCOPVNDJDLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4587154
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.1315646
• LogD (pH = 7.4): -4.480168
• Log P: -4.1326423
• 摩尔折射率: 89.4728 cm^3
• 极化性: 33.75553 Å^3
• 极化表面积: 91.56 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: 6
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.23
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 3