methyl 2-[({3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]-5'-yl}carbonyl)amino]acetate

• ChemBase编号: 221810
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: N1(C2(c3c(nc[nH]3)CC1)CCCCC2)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)N1CCc2c(C31CCCCC3)[nH]cn2
• InChI: InChI=1S/C15H22N4O3/c1-22-12(20)9-16-14(21)19-8-5-11-13(18-10-17-11)15(19)6-3-2-4-7-15/h10H,2-9H2,1H3,(H,16,21)(H,17,18)
• InChIKey: VGDFNPZIRRDNNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[({3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]-5'-yl}carbonyl)amino]acetate
• IUPAC传统名: methyl 2-({6',7'-dihydro-3'H-spiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]-5'-yl}carbonylamino)acetate

登记号

• PubChem SID: 164277720
• PubChem CID: 29148327

理论计算性质

• Acid pKa: 12.148453
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.33253652
• LogD (pH = 7.4): 0.22921857
• Log P: 0.24982709
• 摩尔折射率: 79.7669 cm^3
• 极化性: 30.953043 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds