2-(2H-1,2,3-benzotriazol-2-yl)-1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase编号: 373937
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)Cn1nc3c(n1)cccc3)nc[nH]2
• InChI: InChI=1S/C20H25N7O/c1-2-26-10-7-17-19(22-14-21-17)20(26)8-11-25(12-9-20)18(28)13-27-23-15-5-3-4-6-16(15)24-27/h3-6,14H,2,7-13H2,1H3,(H,21,22)
• InChIKey: ZLUMWXMKYGLNKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 1'-(2H-1,2,3-benzotriazol-2-ylacetyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3542973
• LogD (pH = 7.4): 0.13486403
• Log P: 0.63540035
• 摩尔折射率: 117.8786 cm^3
• 极化性: 41.62573 Å^3
• 极化表面积: 82.94 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: 2.19
• LOG S: -3.84
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 3