3-(2-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-oxoethyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 604644
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)CC1NC(=O)c3c1cccc3)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C21H25N5O2/c1-25-9-6-16-19(23-13-22-16)21(25)7-10-26(11-8-21)18(27)12-17-14-4-2-3-5-15(14)20(28)24-17/h2-5,13,17H,6-12H2,1H3,(H,22,23)(H,24,28)
• InChIKey: VCBLKDCGAMDZDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-oxoethyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-(2-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-oxoethyl)-2,3-dihydroisoindol-1-one
• 别名: 3-[2-(5-methyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-2-oxoethyl]isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 12.933905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8696269
• LogD (pH = 7.4): -0.46360573
• Log P: -0.11242147
• 摩尔折射率: 106.4911 cm^3
• 极化性: 40.300095 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.29
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2