1-{1'-[3-(dimethylamino)pyrazin-2-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase编号: 712335
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1c(nccn1)N(C)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1nccnc1N(C)C)nc[nH]2
• InChI: InChI=1S/C19H27N7O/c1-4-15(27)26-10-5-14-16(23-13-22-14)19(26)6-11-25(12-7-19)18-17(24(2)3)20-8-9-21-18/h8-9,13H,4-7,10-12H2,1-3H3,(H,22,23)
• InChIKey: RQAGLTMEEPWDHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[3-(dimethylamino)pyrazin-2-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC传统名: 1-{1'-[3-(dimethylamino)pyrazin-2-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: N,N-dimethyl-3-(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)pyrazin-2-amine

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.08880068
• LogD (pH = 7.4): 0.5318485
• Log P: 0.5439503
• 摩尔折射率: 105.9601 cm^3
• 极化性: 39.08886 Å^3
• 极化表面积: 81.25 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.96
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3