1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(thiophen-2-yl)propan-1-one

• ChemBase编号: 385159
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)CCc1sccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)CCc1cccs1
• InChI: InChI=1S/C21H26N4O2S/c26-18(6-5-16-2-1-13-28-16)24-11-8-21(9-12-24)19-17(22-14-23-19)7-10-25(21)20(27)15-3-4-15/h1-2,13-15H,3-12H2,(H,22,23)
• InChIKey: DADZPWAXIINJQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(thiophen-2-yl)propan-1-one
• 别名: 5-(cyclopropylcarbonyl)-1'-[3-(2-thienyl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.834607
• LogD (pH = 7.4): 1.2770663
• Log P: 1.2891606
• 摩尔折射率: 108.1301 cm^3
• 极化性: 41.426205 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.57
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4