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

• ChemBase编号: 757531
• 分子式: C15H25N5O4S
• 平均质量: 371.4551
• 单一同位素质量: 371.16272531
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)CC(O)CN)CC2
• Canonical SMILES: NCC(CC(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C)O
• InChI: InChI=1S/C15H25N5O4S/c1-25(23,24)20-5-2-12-14(18-10-17-12)15(20)3-6-19(7-4-15)13(22)8-11(21)9-16/h10-11,21H,2-9,16H2,1H3,(H,17,18)
• InChIKey: LHLPVCCRSSHQCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.336322
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -6.924727
• LogD (pH = 7.4): -5.4606304
• Log P: -3.5048387
• 摩尔折射率: 91.9867 cm^3
• 极化性: 36.563866 Å^3
• 极化表面积: 132.62 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: -1.32
• LOG S: -2.09
• 极化表面积: 132.62 Å^2
• 可自由旋转的化学键: 3