2-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]pyridine-3-carbonitrile

• ChemBase编号: 437513
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(c1c(C#N)cccn1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)c1ncccc1C#N)nc[nH]2
• InChI: InChI=1S/C19H22N6O2/c1-27-12-16(26)25-8-4-15-17(23-13-22-15)19(25)5-9-24(10-6-19)18-14(11-20)3-2-7-21-18/h2-3,7,13H,4-6,8-10,12H2,1H3,(H,22,23)
• InChIKey: NRPNUVNEDNHLRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]pyridine-3-carbonitrile
• 别名: 2-[5-(methoxyacetyl)-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: 12.349955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.41490647
• LogD (pH = 7.4): 0.028454933
• Log P: 0.040560186
• 摩尔折射率: 100.923 cm^3
• 极化性: 37.701347 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.44
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 3