4-({5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)oxane-4-carbonitrile

• ChemBase编号: 507846
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)C1(C#N)CCOCC1)CC2
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C19H25N5O3/c1-14(25)24-7-2-15-16(22-13-21-15)19(24)3-8-23(9-4-19)17(26)18(12-20)5-10-27-11-6-18/h13H,2-11H2,1H3,(H,21,22)
• InChIKey: YFNIHQLNBKHNHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9103205
• LogD (pH = 7.4): -1.4678583
• Log P: -1.4557638
• 摩尔折射率: 98.3123 cm^3
• 极化性: 37.44411 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.77
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 1