1-{1'-[2-(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: 791617
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)Cn1cncc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cn1cncc1)nc[nH]2
• InChI: InChI=1S/C18H24N6O3/c1-27-11-16(26)24-6-2-14-17(21-12-20-14)18(24)3-7-23(8-4-18)15(25)10-22-9-5-19-13-22/h5,9,12-13H,2-4,6-8,10-11H2,1H3,(H,20,21)
• InChIKey: GQBCLSIXRRYVKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[2-(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-(imidazol-1-yl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• 别名: 1'-(1H-imidazol-1-ylacetyl)-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0551157
• LogD (pH = 7.4): -2.1482365
• Log P: -2.076766
• 摩尔折射率: 98.1679 cm^3
• 极化性: 37.37521 Å^3
• 极化表面积: 96.35 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: 5
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.41
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 4