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

• ChemBase编号: 316606
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(c1nc(ccn1)OC)CC2
• Canonical SMILES: COc1ccnc(n1)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C16H22N6O3S/c1-25-13-3-7-17-15(20-13)21-9-5-16(6-10-21)14-12(18-11-19-14)4-8-22(16)26(2,23)24/h3,7,11H,4-6,8-10H2,1-2H3,(H,18,19)
• InChIKey: UOPNUKWZRFHDIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-1'-(4-methoxypyrimidin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methanesulfonyl-1'-(4-methoxypyrimidin-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(4-methoxypyrimidin-2-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: 12.337816
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.82603306
• LogD (pH = 7.4): -0.34337866
• Log P: -0.33109882
• 摩尔折射率: 97.5794 cm^3
• 极化性: 37.289192 Å^3
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.42
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 2