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

• ChemBase编号: 718595
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)[C@@H]1CC[C@H](CC1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)[C@@H]1CC[C@H](CC1)C)nc[nH]2
• InChI: InChI=1S/C21H32N4O3/c1-15-3-5-16(6-4-15)20(27)24-11-8-21(9-12-24)19-17(22-14-23-19)7-10-25(21)18(26)13-28-2/h14-16H,3-13H2,1-2H3,(H,22,23)/t15-,16-
• InChIKey: NRMSJBPVOCQCIV-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[(1r,4r)-4-methylcyclohexanecarbonyl]-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'-[(1r,4r)-4-methylcyclohexanecarbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-(methoxyacetyl)-1'-[(trans-4-methylcyclohexyl)carbonyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08943366
• LogD (pH = 7.4): 0.53188074
• Log P: 0.54397434
• 摩尔折射率: 106.5683 cm^3
• 极化性: 41.23551 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.65
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3