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

• ChemBase编号: 732532
• 分子式: C15H24N4O3S2
• 平均质量: 372.50606
• 单一同位素质量: 372.12898265
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)CCSC)CC2
• Canonical SMILES: CSCCC(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C15H24N4O3S2/c1-23-10-4-13(20)18-8-5-15(6-9-18)14-12(16-11-17-14)3-7-19(15)24(2,21)22/h11H,3-10H2,1-2H3,(H,16,17)
• InChIKey: RJRYOZYEBHDPFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.337816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5742105
• LogD (pH = 7.4): -1.1408542
• Log P: -1.1292434
• 摩尔折射率: 95.0463 cm^3
• 极化性: 37.432888 Å^3
• 极化表面积: 86.37 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: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.27
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3