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

• ChemBase编号: 765655
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(CC2)CC1COCC1
• Canonical SMILES: CS(=O)(=O)N1CCc2c(C31CCN(CC3)CC1COCC1)nc[nH]2
• InChI: InChI=1S/C16H26N4O3S/c1-24(21,22)20-6-2-14-15(18-12-17-14)16(20)4-7-19(8-5-16)10-13-3-9-23-11-13/h12-13H,2-11H2,1H3,(H,17,18)
• InChIKey: MVGZWLKVLXJZNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.337891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5248704
• LogD (pH = 7.4): -2.5594826
• Log P: -1.395506
• 摩尔折射率: 92.2876 cm^3
• 极化性: 36.469727 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -1.81
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2