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

• ChemBase编号: 416026
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cn(c(c1)C#N)C)CC2)C(=O)C
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C18H24N4O3/c1-13(23)22-12-18(8-16(22)17(24)25)3-5-21(6-4-18)11-14-7-15(9-19)20(2)10-14/h7,10,16H,3-6,8,11-12H2,1-2H3,(H,24,25)
• InChIKey: XSBSTQJIMWQFRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[(5-cyano-1-methylpyrrol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 3.5862365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4296515
• LogD (pH = 7.4): -2.453795
• Log P: -2.427488
• 摩尔折射率: 92.892 cm^3
• 极化性: 35.55485 Å^3
• 极化表面积: 89.57 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: -0.43
• LOG S: -2.92
• 极化表面积: 89.57 Å^2
• 可自由旋转的化学键: 3