1-(1'-{2-[cyclopentyl(methyl)amino]acetyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)-2-methoxyethan-1-one

• ChemBase编号: 753557
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CN(C1CCCC1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CN(C1CCCC1)C)nc[nH]2
• InChI: InChI=1S/C21H33N5O3/c1-24(16-5-3-4-6-16)13-18(27)25-11-8-21(9-12-25)20-17(22-15-23-20)7-10-26(21)19(28)14-29-2/h15-16H,3-14H2,1-2H3,(H,22,23)
• InChIKey: YVSOALBFODXTOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1'-{2-[cyclopentyl(methyl)amino]acetyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(1'-{2-[cyclopentyl(methyl)amino]acetyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)-2-methoxyethanone
• 别名: N-{2-[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-2-oxoethyl}-N-methylcyclopentanamine

理论计算性质

JChem

• Acid pKa: 12.35001
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9145029
• LogD (pH = 7.4): -1.7158182
• Log P: -0.6103466
• 摩尔折射率: 110.6597 cm^3
• 极化性: 42.764744 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.84
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 5