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

• ChemBase编号: 329240
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)c1[nH]ccc1)CC2
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C16H21N5O3S/c1-25(23,24)21-8-4-12-14(19-11-18-12)16(21)5-9-20(10-6-16)15(22)13-3-2-7-17-13/h2-3,7,11,17H,4-6,8-10H2,1H3,(H,18,19)
• InChIKey: OHPXDFDRKMPBSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-1'-(1H-pyrrole-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methanesulfonyl-1'-(1H-pyrrole-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(methylsulfonyl)-1'-(1H-pyrrol-2-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.321714
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7782941
• LogD (pH = 7.4): -1.344938
• Log P: -1.3333269
• 摩尔折射率: 93.2719 cm^3
• 极化性: 35.951492 Å^3
• 极化表面积: 102.16 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: 2
• Log P: -1.59
• LOG S: -1.8
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 1