5'-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]

• ChemBase编号: 625626
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1C2(c3c(nc[nH]3)CC1)CCCCC2
• Canonical SMILES: Cn1c(C)ccc1c1nnc(o1)CN1CCc2c(C31CCCCC3)[nH]cn2
• InChI: InChI=1S/C20H26N6O/c1-14-6-7-16(25(14)2)19-24-23-17(27-19)12-26-11-8-15-18(22-13-21-15)20(26)9-4-3-5-10-20/h6-7,13H,3-5,8-12H2,1-2H3,(H,21,22)
• InChIKey: KSFDSLVXHAKTDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5'-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]
• IUPAC传统名: 5'-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-6',7'-dihydro-3'H-spiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]
• 别名: 5'-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]

理论计算性质

JChem

• Acid pKa: 13.581992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1511267E-4
• LogD (pH = 7.4): 1.5731922
• Log P: 1.7358971
• 摩尔折射率: 115.7181 cm^3
• 极化性: 39.917873 Å^3
• 极化表面积: 75.77 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: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.47
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 3