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}-2-methoxyethan-1-one

• ChemBase编号: 426403
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)Cn1c(ncc1)CC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cn1ccnc1CC)nc[nH]2
• InChI: InChI=1S/C20H28N6O3/c1-3-16-21-7-11-25(16)12-17(27)24-9-5-20(6-10-24)19-15(22-14-23-19)4-8-26(20)18(28)13-29-2/h7,11,14H,3-6,8-10,12-13H2,1-2H3,(H,22,23)
• InChIKey: BJYPCQCPQXPIFT-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}-2-methoxyethan-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}-2-methoxyethanone
• 别名: 1'-[(2-ethyl-1H-imidazol-1-yl)acetyl]-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6901512
• LogD (pH = 7.4): -1.440518
• Log P: -1.2531655
• 摩尔折射率: 107.2355 cm^3
• 极化性: 40.96282 Å^3
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -3.14
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 5