2-methyl-8-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 727911
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nc(n2c1cccc2)C)CN1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C19H26N4O2/c1-14-20-15(16-5-3-4-8-23(14)16)12-22-9-6-19(7-10-22)11-17(18(24)25)21(2)13-19/h3-5,8,17H,6-7,9-13H2,1-2H3,(H,24,25)
• InChIKey: WAMCICJXQMHDSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-methyl-8-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-methyl-8-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6436037
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.1028605
• LogD (pH = 7.4): -2.922462
• Log P: -2.1538007
• 摩尔折射率: 97.5634 cm^3
• 极化性: 38.07962 Å^3
• 极化表面积: 61.08 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: 0.74
• LOG S: -4.4
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 3