5-methanesulfonyl-1'-(1-methyl-1H-pyrrole-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 542580
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)c1n(ccc1)C)CC2
• Canonical SMILES: Cn1cccc1C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C17H23N5O3S/c1-20-8-3-4-14(20)16(23)21-10-6-17(7-11-21)15-13(18-12-19-15)5-9-22(17)26(2,24)25/h3-4,8,12H,5-7,9-11H2,1-2H3,(H,18,19)
• InChIKey: GBQIDCOEZFMJSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-1'-(1-methyl-1H-pyrrole-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methanesulfonyl-1'-(1-methylpyrrole-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-5-(methylsulfonyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.554618
• LogD (pH = 7.4): -1.1212617
• Log P: -1.1096509
• 摩尔折射率: 98.1686 cm^3
• 极化性: 37.703335 Å^3
• 极化表面积: 91.3 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: 4
• 质子供体: 1
• Log P: -1.13
• LOG S: -2.3
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 1