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

• ChemBase编号: 623292
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1c[nH]c(=O)cc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1ccc(=O)[nH]c1)nc[nH]2)C1CC1
• InChI: InChI=1S/C20H23N5O3/c26-16-4-3-14(11-21-16)18(27)24-9-6-20(7-10-24)17-15(22-12-23-17)5-8-25(20)19(28)13-1-2-13/h3-4,11-13H,1-2,5-10H2,(H,21,26)(H,22,23)
• InChIKey: DLKBLPRXWINKAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({5-cyclopropanecarbonyl-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-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1H-pyridin-2-one
• 别名: 5-{[5-(cyclopropylcarbonyl)-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): -1.6819254
• LogD (pH = 7.4): -1.239712
• Log P: -1.2273678
• 摩尔折射率: 103.1641 cm^3
• 极化性: 38.728146 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: -1.39
• LOG S: -2.1
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 2