1'-(2,6-dimethylpyridin-4-yl)-5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 656713
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(c1cc(nc(c1)C)C)CC2
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C18H25N5O2S/c1-13-10-15(11-14(2)21-13)22-8-5-18(6-9-22)17-16(19-12-20-17)4-7-23(18)26(3,24)25/h10-12H,4-9H2,1-3H3,(H,19,20)
• InChIKey: QHGIKBZECAWIDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.338224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.834593
• LogD (pH = 7.4): -2.1074426
• Log P: -0.47809285
• 摩尔折射率: 101.2185 cm^3
• 极化性: 39.11217 Å^3
• 极化表面积: 82.19 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: 1.44
• LOG S: -3.17
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 1