1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 614804
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CCn1nccc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCn1cccn1)nc[nH]2
• InChI: InChI=1S/C19H26N6O3/c1-28-13-17(27)25-10-3-15-18(21-14-20-15)19(25)5-11-23(12-6-19)16(26)4-9-24-8-2-7-22-24/h2,7-8,14H,3-6,9-13H2,1H3,(H,20,21)
• InChIKey: KVAKWBRALFLUBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(pyrazol-1-yl)propan-1-one
• 别名: 5-(methoxyacetyl)-1'-[3-(1H-pyrazol-1-yl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9717736
• LogD (pH = 7.4): -1.5291946
• Log P: -1.5170994
• 摩尔折射率: 113.9192 cm^3
• 极化性: 39.200886 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: -0.4
• LOG S: -2.99
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 5