3-cyclopropyl-1-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one

• ChemBase编号: 735183
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)CCC1CC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C)CCC1CC1
• InChI: InChI=1S/C17H26N4O3S/c1-25(23,24)21-9-6-14-16(19-12-18-14)17(21)7-10-20(11-8-17)15(22)5-4-13-2-3-13/h12-13H,2-11H2,1H3,(H,18,19)
• InChIKey: AQTHOPONSRNONM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• IUPAC传统名: 3-cyclopropyl-1-{5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• 别名: 1'-(3-cyclopropylpropanoyl)-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): -1.2193878
• LogD (pH = 7.4): -0.7860311
• Log P: -0.77442026
• 摩尔折射率: 94.5404 cm^3
• 极化性: 37.314735 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.7
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3