1-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(methylsulfanyl)propan-1-one

• ChemBase编号: 780352
• 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)C(SC)C)CC2
• Canonical SMILES: CSC(C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C)C
• InChI: InChI=1S/C15H24N4O3S2/c1-11(23-2)14(20)18-8-5-15(6-9-18)13-12(16-10-17-13)4-7-19(15)24(3,21)22/h10-11H,4-9H2,1-3H3,(H,16,17)
• InChIKey: RIGXSUYVAYDVSE-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}-2-(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}-2-(methylsulfanyl)propan-1-one
• 别名: 5-(methylsulfonyl)-1'-[2-(methylthio)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4500148
• LogD (pH = 7.4): -1.0166587
• Log P: -1.0050478
• 摩尔折射率: 94.9392 cm^3
• 极化性: 37.436543 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.337816

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.38
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2