3-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propane-1,2-diol

• ChemBase编号: 556014
• 分子式: C14H24N4O4S
• 平均质量: 344.42976
• 单一同位素质量: 344.15182627
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(CC2)CC(O)CO
• Canonical SMILES: OCC(CN1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C)O
• InChI: InChI=1S/C14H24N4O4S/c1-23(21,22)18-5-2-12-13(16-10-15-12)14(18)3-6-17(7-4-14)8-11(20)9-19/h10-11,19-20H,2-9H2,1H3,(H,15,16)
• InChIKey: CEKBGFVPQNNCCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propane-1,2-diol
• IUPAC传统名: 3-{5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propane-1,2-diol
• 别名: 3-[5-(methylsulfonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]propane-1,2-diol

理论计算性质

JChem

• Acid pKa: 12.3284235
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.862767
• LogD (pH = 7.4): -3.0501368
• Log P: -2.7347178
• 摩尔折射率: 85.9487 cm^3
• 极化性: 34.116356 Å^3
• 极化表面积: 109.76 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: 6
• 质子供体: 3
• Log P: -1.66
• LOG S: -0.6
• 极化表面积: 109.76 Å^2
• 可自由旋转的化学键: 3