2-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyridine-3-carbonitrile

• ChemBase编号: 354896
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(c1c(C#N)cccn1)CC2
• Canonical SMILES: N#Cc1cccnc1N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C20H22N6O/c21-12-15-2-1-8-22-18(15)25-10-6-20(7-11-25)17-16(23-13-24-17)5-9-26(20)19(27)14-3-4-14/h1-2,8,13-14H,3-7,9-11H2,(H,23,24)
• InChIKey: VDXTXWIJOGANRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyridine-3-carbonitrile
• 别名: 2-[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5389971
• LogD (pH = 7.4): 0.982372
• Log P: 0.9944779
• 摩尔折射率: 101.8688 cm^3
• 极化性: 38.1012 Å^3
• 极化表面积: 88.91 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: 1
• Log P: 0.83
• LOG S: -2.82
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 2