2-methoxy-1-{1'-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase编号: 757725
• 分子式: C20H27N5O4
• 平均质量: 401.45948
• 单一同位素质量: 401.20630437
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1noc(c1)C(C)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1noc(c1)C(C)C)nc[nH]2
• InChI: InChI=1S/C20H27N5O4/c1-13(2)16-10-15(23-29-16)19(27)24-8-5-20(6-9-24)18-14(21-12-22-18)4-7-25(20)17(26)11-28-3/h10,12-13H,4-9,11H2,1-3H3,(H,21,22)
• InChIKey: DUSZHVFFLLTXES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC传统名: 1-[1'-(5-isopropyl-1,2-oxazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-[(5-isopropylisoxazol-3-yl)carbonyl]-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6194596
• LogD (pH = 7.4): -0.17701383
• Log P: -0.16492027
• 摩尔折射率: 106.7033 cm^3
• 极化性: 39.968716 Å^3
• 极化表面积: 104.56 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: 6
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.79
• 极化表面积: 104.56 Å^2
• 可自由旋转的化学键: 4