7,8-dimethoxy-4-methyl-3-(2-oxo-2-{3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]-5'-yl}ethyl)-2H-chromen-2-one

• ChemBase编号: 219088
• 分子式: C25H29N3O5
• 平均质量: 451.51486
• 单一同位素质量: 451.21072104
• SMILES: N1(C2(c3c(nc[nH]3)CC1)CCCCC2)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)N1CCc2c(C31CCCCC3)[nH]cn2
• InChI: InChI=1S/C25H29N3O5/c1-15-16-7-8-19(31-2)22(32-3)21(16)33-24(30)17(15)13-20(29)28-12-9-18-23(27-14-26-18)25(28)10-5-4-6-11-25/h7-8,14H,4-6,9-13H2,1-3H3,(H,26,27)
• InChIKey: HDJMETWJNJIASR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethoxy-4-methyl-3-(2-oxo-2-{3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]-5'-yl}ethyl)-2H-chromen-2-one
• IUPAC传统名: 3-(2-{6',7'-dihydro-3'H-spiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]-5'-yl}-2-oxoethyl)-7,8-dimethoxy-4-methylchromen-2-one

登记号

• PubChem SID: 164274998
• PubChem CID: 16409006

理论计算性质

• Acid pKa: 12.149572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6638572
• LogD (pH = 7.4): 2.2258255
• Log P: 2.246454
• 摩尔折射率: 122.0766 cm^3
• 极化性: 47.177277 Å^3
• 极化表面积: 93.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds