4-(2-oxo-2-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 729624
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)Cc1c(=O)[nH][nH]c(=O)c1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)Cc1cc(=O)[nH][nH]c1=O)nc[nH]2
• InChI: InChI=1S/C19H26N6O3/c1-2-6-25-7-3-14-17(21-12-20-14)19(25)4-8-24(9-5-19)16(27)11-13-10-15(26)22-23-18(13)28/h10,12H,2-9,11H2,1H3,(H,20,21)(H,22,26)(H,23,28)
• InChIKey: NJMRUGGUFINILV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-oxo-2-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 4-(2-oxo-2-{5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethyl)-1,2-dihydropyridazine-3,6-dione
• 别名: 4-[2-oxo-2-(5-propyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)ethyl]-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.045399
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.7745879
• LogD (pH = 7.4): -2.2262175
• Log P: -1.5007269
• 摩尔折射率: 103.9967 cm^3
• 极化性: 39.31483 Å^3
• 极化表面积: 110.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.47
• LOG S: -2.42
• 极化表面积: 117.95 Å^2
• 可自由旋转的化学键: 4