1-{1'-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase编号: 667140
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)Cn1c(ncc1)CC)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cn1ccnc1CC)nc[nH]2
• InChI: InChI=1S/C20H28N6O2/c1-3-16-21-8-12-25(16)13-18(28)24-10-6-20(7-11-24)19-15(22-14-23-19)5-9-26(20)17(27)4-2/h8,12,14H,3-7,9-11,13H2,1-2H3,(H,22,23)
• InChIKey: GFFSAGSDVLGVAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC传统名: 1-{1'-[2-(2-ethylimidazol-1-yl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: 1'-[(2-ethyl-1H-imidazol-1-yl)acetyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8155094
• LogD (pH = 7.4): -0.5658614
• Log P: -0.37850812
• 摩尔折射率: 105.409 cm^3
• 极化性: 40.240696 Å^3
• 极化表面积: 87.12 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: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.57
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4