2-hydroxy-1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 572740
• 分子式: C18H28N4O4S
• 平均质量: 396.50432
• 单一同位素质量: 396.1831264
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)C(CCSC)O)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C(CCSC)O)nc[nH]2
• InChI: InChI=1S/C18H28N4O4S/c1-26-11-15(24)22-7-3-13-16(20-12-19-13)18(22)5-8-21(9-6-18)17(25)14(23)4-10-27-2/h12,14,23H,3-11H2,1-2H3,(H,19,20)
• InChIKey: KEUVTMKLNBBJGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: 2-hydroxy-1-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-4-(methylsulfanyl)butan-1-one
• 别名: 1-[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-4-(methylthio)-1-oxobutan-2-ol

理论计算性质

JChem

• Acid pKa: 12.285346
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9081417
• LogD (pH = 7.4): -1.4656967
• Log P: -1.4536024
• 摩尔折射率: 104.1023 cm^3
• 极化性: 40.170757 Å^3
• 极化表面积: 98.76 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: 5
• 质子供体: 2
• Log P: -0.06
• LOG S: -3.35
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 6