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

• ChemBase编号: 391219
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)c1ncccc1)CC2
• Canonical SMILES: O=C(c1ccccn1)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C17H21N5O3S/c1-26(24,25)22-9-5-13-15(20-12-19-13)17(22)6-10-21(11-7-17)16(23)14-4-2-3-8-18-14/h2-4,8,12H,5-7,9-11H2,1H3,(H,19,20)
• InChIKey: NUIIXAWEUSFNRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-1'-(pyridine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methanesulfonyl-1'-(pyridine-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(methylsulfonyl)-1'-(pyridin-2-ylcarbonyl)-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): -1.610017
• LogD (pH = 7.4): -1.1766454
• Log P: -1.1650343
• 摩尔折射率: 96.1067 cm^3
• 极化性: 37.33672 Å^3
• 极化表面积: 99.26 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: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.71
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 1