1'-cyclopropanecarbonyl-5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 409486
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C)C1CC1
• InChI: InChI=1S/C15H22N4O3S/c1-23(21,22)19-7-4-12-13(17-10-16-12)15(19)5-8-18(9-6-15)14(20)11-2-3-11/h10-11H,2-9H2,1H3,(H,16,17)
• InChIKey: NCAPFXGWFYXDGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-cyclopropanecarbonyl-5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-cyclopropanecarbonyl-5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(cyclopropylcarbonyl)-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): -1.8525577
• LogD (pH = 7.4): -1.4192013
• Log P: -1.4075904
• 摩尔折射率: 85.3643 cm^3
• 极化性: 33.654648 Å^3
• 极化表面积: 86.37 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: -0.09
• LOG S: -2.9
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 1