2-methoxy-1-[1'-(2-methoxypyridine-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 667975
• 分子式: C20H25N5O4
• 平均质量: 399.4436
• 单一同位素质量: 399.19065431
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1cc(ncc1)OC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccnc(c1)OC)nc[nH]2
• InChI: InChI=1S/C20H25N5O4/c1-28-12-17(26)25-8-4-15-18(23-13-22-15)20(25)5-9-24(10-6-20)19(27)14-3-7-21-16(11-14)29-2/h3,7,11,13H,4-6,8-10,12H2,1-2H3,(H,22,23)
• InChIKey: RORUTOJKZXTUFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1'-(2-methoxypyridine-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[1'-(2-methoxypyridine-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-(methoxyacetyl)-1'-(2-methoxyisonicotinoyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2378235
• LogD (pH = 7.4): -0.7953526
• Log P: -0.7832587
• 摩尔折射率: 106.1078 cm^3
• 极化性: 40.127537 Å^3
• 极化表面积: 100.65 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: 0.03
• LOG S: -3.45
• 极化表面积: 100.65 Å^2
• 可自由旋转的化学键: 4