3-hydroxy-1-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one

• ChemBase编号: 331596
• 分子式: C14H22N4O4S
• 平均质量: 342.41388
• 单一同位素质量: 342.1361762
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)CCO)CC2
• Canonical SMILES: OCCC(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C14H22N4O4S/c1-23(21,22)18-6-2-11-13(16-10-15-11)14(18)4-7-17(8-5-14)12(20)3-9-19/h10,19H,2-9H2,1H3,(H,15,16)
• InChIKey: KRPZQCUOBCILEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.337657
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.212589
• LogD (pH = 7.4): -2.7792327
• Log P: -2.767622
• 摩尔折射率: 84.3667 cm^3
• 极化性: 33.209595 Å^3
• 极化表面积: 106.6 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: 5
• 质子供体: 2
• Log P: -1.08
• LOG S: -2.08
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 2