5-methanesulfonyl-1'-{spiro[2.3]hexane-1-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 645663
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)C1C3(C1)CCC3)CC2
• Canonical SMILES: O=C(C1CC21CCC2)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C18H26N4O3S/c1-26(24,25)22-8-3-14-15(20-12-19-14)18(22)6-9-21(10-7-18)16(23)13-11-17(13)4-2-5-17/h12-13H,2-11H2,1H3,(H,19,20)
• InChIKey: DXTZCLUOAZVKSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-1'-{spiro[2.3]hexane-1-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methanesulfonyl-1'-{spiro[2.3]hexane-1-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(methylsulfonyl)-1'-(spiro[2.3]hex-1-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

Provided by Chembridge

• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.69

JChem

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 12.337816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2846497
• LogD (pH = 7.4): -0.8512923
• Log P: -0.83968145
• 摩尔折射率: 97.1868 cm^3
• 极化性: 38.43088 Å^3
• 极化表面积: 86.37 Å^2