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

• ChemBase编号: 767336
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1c(=O)cc([nH]c1)C)CC2
• Canonical SMILES: O=C(c1c[nH]c(cc1=O)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C21H25N5O3/c1-13-10-17(27)15(11-22-13)20(29)25-8-5-21(6-9-25)18-16(23-12-24-18)4-7-26(21)19(28)14-2-3-14/h10-12,14H,2-9H2,1H3,(H,22,27)(H,23,24)
• InChIKey: XLRLUEYLPFYMTQ-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)-2-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-({5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-2-methyl-1H-pyridin-4-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}-2-methylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 11.921236
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.07077
• LogD (pH = 7.4): -0.62831813
• Log P: -0.61621606
• 摩尔折射率: 108.6294 cm^3
• 极化性: 40.561195 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: -1.22
• LOG S: -2.35
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 2