2-methoxy-1-[1'-(thiophen-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 764718
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(Cc1sccc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1cccs1)nc[nH]2
• InChI: InChI=1S/C18H24N4O2S/c1-24-12-16(23)22-7-4-15-17(20-13-19-15)18(22)5-8-21(9-6-18)11-14-3-2-10-25-14/h2-3,10,13H,4-9,11-12H2,1H3,(H,19,20)
• InChIKey: BHXJFFDKXPHHBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1'-(thiophen-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[1'-(thiophen-2-ylmethyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-(methoxyacetyl)-1'-(2-thienylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.35001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4674096
• LogD (pH = 7.4): -0.49297738
• Log P: 0.5539132
• 摩尔折射率: 98.0488 cm^3
• 极化性: 37.63357 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.32
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4