3-(2-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-oxoethyl)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 581192
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)CC1C=CS(=O)(=O)C1)nc[nH]2
• InChI: InChI=1S/C18H26N4O3S/c1-2-22-7-3-15-17(20-13-19-15)18(22)5-8-21(9-6-18)16(23)11-14-4-10-26(24,25)12-14/h4,10,13-14H,2-3,5-9,11-12H2,1H3,(H,19,20)
• InChIKey: NKPZRBLSLYFMOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-oxoethyl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-(2-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-oxoethyl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 1'-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.949259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3217053
• LogD (pH = 7.4): -1.4192636
• Log P: -1.3431989
• 摩尔折射率: 100.8643 cm^3
• 极化性: 39.203743 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: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.12
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3