5-methanesulfonyl-1'-[3-(methylsulfanyl)propyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 332455
• 分子式: C15H26N4O2S2
• 平均质量: 358.52254
• 单一同位素质量: 358.14971809
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(CC2)CCCSC
• Canonical SMILES: CSCCCN1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C15H26N4O2S2/c1-22-11-3-7-18-9-5-15(6-10-18)14-13(16-12-17-14)4-8-19(15)23(2,20)21/h12H,3-11H2,1-2H3,(H,16,17)
• InChIKey: YKIMDQONVKTSKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.337863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.356032
• LogD (pH = 7.4): -1.3608539
• Log P: -0.40604463
• 摩尔折射率: 95.5312 cm^3
• 极化性: 37.69854 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.49
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4