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

• ChemBase编号: 612247
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)c1cnccc1)CC2
• Canonical SMILES: O=C(c1cccnc1)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C17H21N5O3S/c1-26(24,25)22-8-4-14-15(20-12-19-14)17(22)5-9-21(10-6-17)16(23)13-3-2-7-18-11-13/h2-3,7,11-12H,4-6,8-10H2,1H3,(H,19,20)
• InChIKey: RZHSBIAJWPZXPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.337816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0007973
• LogD (pH = 7.4): -1.5625582
• Log P: -1.5508846
• 摩尔折射率: 96.4787 cm^3
• 极化性: 37.33195 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: -0.92
• LOG S: -2.46
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 1