5-methanesulfonyl-1'-(2-methyl-1H-pyrrole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 491817
• 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)c1c([nH]cc1)C)CC2
• Canonical SMILES: Cc1[nH]ccc1C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C17H23N5O3S/c1-12-13(3-7-18-12)16(23)21-9-5-17(6-10-21)15-14(19-11-20-15)4-8-22(17)26(2,24)25/h3,7,11,18H,4-6,8-10H2,1-2H3,(H,19,20)
• InChIKey: OQZPROYJBJGFPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-1'-(2-methyl-1H-pyrrole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methanesulfonyl-1'-(2-methyl-1H-pyrrole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(2-methyl-1H-pyrrol-3-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: 12.336919
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4987339
• LogD (pH = 7.4): -1.0653776
• Log P: -1.0537667
• 摩尔折射率: 98.5441 cm^3
• 极化性: 37.706493 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: -0.76
• LOG S: -2.61
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 1