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

• ChemBase编号: 579821
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)C1OCCNC1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C1CNCCO1)nc[nH]2
• InChI: InChI=1S/C18H27N5O4/c1-26-11-15(24)23-6-2-13-16(21-12-20-13)18(23)3-7-22(8-4-18)17(25)14-10-19-5-9-27-14/h12,14,19H,2-11H2,1H3,(H,20,21)
• InChIKey: JXXNYOCUQWGGSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1'-(morpholine-2-carbonyl)-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'-(morpholine-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-(methoxyacetyl)-1'-(morpholin-2-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349964
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.0025134
• LogD (pH = 7.4): -2.8636749
• Log P: -2.3546405
• 摩尔折射率: 97.7716 cm^3
• 极化性: 37.99082 Å^3
• 极化表面积: 99.79 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: 6
• 质子供体: 2
• Log P: -1.75
• LOG S: -1.77
• 极化表面积: 99.79 Å^2
• 可自由旋转的化学键: 3