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

• ChemBase编号: 506482
• 分子式: C13H20N4O4S
• 平均质量: 328.3873
• 单一同位素质量: 328.12052614
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)CO)CC2
• Canonical SMILES: OCC(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C13H20N4O4S/c1-22(20,21)17-5-2-10-12(15-9-14-10)13(17)3-6-16(7-4-13)11(19)8-18/h9,18H,2-8H2,1H3,(H,14,15)
• InChIKey: NEMCVEGQPVEIKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.316338
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4496017
• LogD (pH = 7.4): -3.0162458
• Log P: -3.0046346
• 摩尔折射率: 79.6673 cm^3
• 极化性: 31.386354 Å^3
• 极化表面积: 106.6 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: 2
• Log P: -1.25
• LOG S: -1.84
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 1