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

• ChemBase编号: 569890
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1c[nH]c(=O)cc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(=O)[nH]c1)nc[nH]2
• InChI: InChI=1S/C19H23N5O3/c1-2-16(26)24-8-5-14-17(22-12-21-14)19(24)6-9-23(10-7-19)18(27)13-3-4-15(25)20-11-13/h3-4,11-12H,2,5-10H2,1H3,(H,20,25)(H,21,22)
• InChIKey: RFNSSTYFBHBPAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({5-propanoyl-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-propanoyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1H-pyridin-2-one
• 别名: 5-[(5-propionyl-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: 10.579736
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7611872
• LogD (pH = 7.4): -1.3189725
• Log P: -1.3066281
• 摩尔折射率: 100.3918 cm^3
• 极化性: 37.612118 Å^3
• 极化表面积: 98.4 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: -1.23
• LOG S: -2.15
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 2