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

• ChemBase编号: 468266
• 分子式: C15H19N5O3S2
• 平均质量: 381.47306
• 单一同位素质量: 381.09293149
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)c1ncsc1)CC2
• Canonical SMILES: O=C(c1ncsc1)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C15H19N5O3S2/c1-25(22,23)20-5-2-11-13(17-9-16-11)15(20)3-6-19(7-4-15)14(21)12-8-24-10-18-12/h8-10H,2-7H2,1H3,(H,16,17)
• InChIKey: BYPZYNDEYRJXAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-1'-(1,3-thiazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methanesulfonyl-1'-(1,3-thiazole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(methylsulfonyl)-1'-(1,3-thiazol-4-ylcarbonyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7335365
• LogD (pH = 7.4): -1.30018
• Log P: -1.2885691
• 摩尔折射率: 93.472 cm^3
• 极化性: 36.11092 Å^3
• 极化表面积: 99.26 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: 1
• Log P: -0.59
• LOG S: -2.78
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 1