5-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 527071
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1c[nH]c(=O)cc1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1ccc(=O)[nH]c1)nc[nH]2
• InChI: InChI=1S/C19H25N5O2/c1-2-8-24-9-5-15-17(22-13-21-15)19(24)6-10-23(11-7-19)18(26)14-3-4-16(25)20-12-14/h3-4,12-13H,2,5-11H2,1H3,(H,20,25)(H,21,22)
• InChIKey: IVBKJZBWSRCGES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-({5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1H-pyridin-2-one
• 别名: 5-[(5-propyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.586626
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6582317
• LogD (pH = 7.4): -1.1047735
• Log P: -0.35472792
• 摩尔折射率: 100.7663 cm^3
• 极化性: 37.813343 Å^3
• 极化表面积: 81.33 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: -0.24
• LOG S: -2.9
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 3