(2S)-2-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: 865182
• 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)[C@@H](O)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C)[C@@H](O)C
• InChI: InChI=1S/C14H22N4O4S/c1-10(19)13(20)17-7-4-14(5-8-17)12-11(15-9-16-12)3-6-18(14)23(2,21)22/h9-10,19H,3-8H2,1-2H3,(H,15,16)/t10-/m0/s1
• InChIKey: CAVARZRWGJKFKS-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-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: (2S)-2-hydroxy-1-{5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• 别名: (2S)-1-[5-(methylsulfonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-1-oxopropan-2-ol

理论计算性质

JChem

• Acid pKa: 12.30726
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8808374
• LogD (pH = 7.4): -2.4474816
• Log P: -2.4358704
• 摩尔折射率: 84.1612 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: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.9
• LOG S: -2.24
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 1