2-methoxy-1-[1'-(2-methyl-1H-pyrrole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 686388
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1c([nH]cc1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cc[nH]c1C)nc[nH]2
• InChI: InChI=1S/C19H25N5O3/c1-13-14(3-7-20-13)18(26)23-9-5-19(6-10-23)17-15(21-12-22-17)4-8-24(19)16(25)11-27-2/h3,7,12,20H,4-6,8-11H2,1-2H3,(H,21,22)
• InChIKey: WKAUUNOUULVNQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1'-(2-methyl-1H-pyrrole-3-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'-(2-methyl-1H-pyrrole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-(methoxyacetyl)-1'-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349031
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1774665
• LogD (pH = 7.4): -0.7350207
• Log P: -0.7229271
• 摩尔折射率: 101.3965 cm^3
• 极化性: 37.95424 Å^3
• 极化表面积: 94.32 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: 4
• 质子供体: 2
• Log P: -0.96
• LOG S: -2.4
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 3