5-methanesulfonyl-1'-(5-methyl-1,2-oxazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 574924
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)c1noc(c1)C)CC2
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C16H21N5O4S/c1-11-9-13(19-25-11)15(22)20-7-4-16(5-8-20)14-12(17-10-18-14)3-6-21(16)26(2,23)24/h9-10H,3-8H2,1-2H3,(H,17,18)
• InChIKey: DNXQWAGNZFNQIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-1'-(5-methyl-1,2-oxazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methanesulfonyl-1'-(5-methyl-1,2-oxazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(5-methylisoxazol-3-yl)carbonyl]-5-(methylsulfonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.337816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8282222
• LogD (pH = 7.4): -1.394866
• Log P: -1.3832551
• 摩尔折射率: 94.8553 cm^3
• 极化性: 36.081657 Å^3
• 极化表面积: 112.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.43
• LOG S: -2.05
• 极化表面积: 112.4 Å^2
• 可自由旋转的化学键: 1