methyl 5-[(2-{3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]-5'-yl}acetamido)methyl]furan-2-carboxylate

• ChemBase编号: 364843
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c12C3(N(CC(=O)NCc4oc(C(=O)OC)cc4)CCc1nc[nH]2)CCCCC3
• Canonical SMILES: COC(=O)c1ccc(o1)CNC(=O)CN1CCc2c(C31CCCCC3)[nH]cn2
• InChI: InChI=1S/C20H26N4O4/c1-27-19(26)16-6-5-14(28-16)11-21-17(25)12-24-10-7-15-18(23-13-22-15)20(24)8-3-2-4-9-20/h5-6,13H,2-4,7-12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: VRXFXJVVKPLWTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2-{3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]-5'-yl}acetamido)methyl]furan-2-carboxylate
• IUPAC传统名: methyl 5-[(2-{6',7'-dihydro-3'H-spiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]-5'-yl}acetamido)methyl]furan-2-carboxylate
• 别名: methyl 5-{[(6',7'-dihydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridin]-5'(3'H)-ylacetyl)amino]methyl}-2-furoate

理论计算性质

JChem

• Acid pKa: 12.925762
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35382327
• LogD (pH = 7.4): 1.0116014
• Log P: 1.1118394
• 摩尔折射率: 102.7784 cm^3
• 极化性: 39.536327 Å^3
• 极化表面积: 100.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.66
• 极化表面积: 100.46 Å^2
• 可自由旋转的化学键: 6