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

• ChemBase编号: 469644
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(c1cc(ncc1)C)CC2
• Canonical SMILES: Cc1nccc(c1)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C17H23N5O2S/c1-13-11-14(3-7-18-13)21-9-5-17(6-10-21)16-15(19-12-20-16)4-8-22(17)25(2,23)24/h3,7,11-12H,4-6,8-10H2,1-2H3,(H,19,20)
• InChIKey: MNLCJJQSWYLPQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.338051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5023923
• LogD (pH = 7.4): -1.8760489
• Log P: -0.60946304
• 摩尔折射率: 96.627 cm^3
• 极化性: 37.35157 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.67
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 1