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

• ChemBase编号: 564358
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)C1CNCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C)C1CNCC1
• InChI: InChI=1S/C16H25N5O3S/c1-25(23,24)21-7-3-13-14(19-11-18-13)16(21)4-8-20(9-5-16)15(22)12-2-6-17-10-12/h11-12,17H,2-10H2,1H3,(H,18,19)
• InChIKey: RQLKQKYZLHATIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.344093
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.0519614
• LogD (pH = 7.4): -5.2491503
• Log P: -2.509421
• 摩尔折射率: 93.6417 cm^3
• 极化性: 37.01341 Å^3
• 极化表面积: 98.4 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: 2
• Log P: -0.64
• LOG S: -2.64
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 1