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

• ChemBase编号: 853290
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)C(C(C)C)O)CC2
• Canonical SMILES: CC(C(C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C)O)C
• InChI: InChI=1S/C16H26N4O4S/c1-11(2)13(21)15(22)19-8-5-16(6-9-19)14-12(17-10-18-14)4-7-20(16)25(3,23)24/h10-11,13,21H,4-9H2,1-3H3,(H,17,18)
• InChIKey: MOFHXVFNICRMGX-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}-3-methylbutan-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}-3-methylbutan-1-one
• 别名: 3-methyl-1-[5-(methylsulfonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-1-oxobutan-2-ol

理论计算性质

JChem

• Acid pKa: 12.242368
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9933423
• LogD (pH = 7.4): -1.5599873
• Log P: -1.5483752
• 摩尔折射率: 93.1568 cm^3
• 极化性: 36.861843 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: -0.03
• LOG S: -3.19
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 2