1'-(2,6-dimethoxypyridine-3-carbonyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 435252
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1c(nc(cc1)OC)OC)CC2
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C19H25N5O3/c1-23-9-6-14-16(21-12-20-14)19(23)7-10-24(11-8-19)18(25)13-4-5-15(26-2)22-17(13)27-3/h4-5,12H,6-11H2,1-3H3,(H,20,21)
• InChIKey: XFBDSDJJBXNKMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(2,6-dimethoxypyridine-3-carbonyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(2,6-dimethoxypyridine-3-carbonyl)-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(2,6-dimethoxypyridin-3-yl)carbonyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0997056
• LogD (pH = 7.4): 0.281085
• Log P: 0.6007548
• 摩尔折射率: 102.1599 cm^3
• 极化性: 38.474148 Å^3
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.17
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 3