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

• ChemBase编号: 649764
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1n(ccc1)C(C)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cccn1C(C)C)nc[nH]2
• InChI: InChI=1S/C21H29N5O3/c1-15(2)25-9-4-5-17(25)20(28)24-11-7-21(8-12-24)19-16(22-14-23-19)6-10-26(21)18(27)13-29-3/h4-5,9,14-15H,6-8,10-13H2,1-3H3,(H,22,23)
• InChIKey: PUUZGENINBAMQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC传统名: 1-[1'-(1-isopropylpyrrole-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-[(1-isopropyl-1H-pyrrol-2-yl)carbonyl]-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4599677
• LogD (pH = 7.4): -0.017521817
• Log P: -0.005428257
• 摩尔折射率: 110.1884 cm^3
• 极化性: 41.617672 Å^3
• 极化表面积: 83.46 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: -0.45
• LOG S: -3.04
• 极化表面积: 83.46 Å^2
• 可自由旋转的化学键: 4