3-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}pyridin-2-amine

• ChemBase编号: 326315
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(Cc1c(nccc1)N)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1cccnc1N)nc[nH]2)C1CCC1
• InChI: InChI=1S/C21H28N6O/c22-19-16(5-2-9-23-19)13-26-11-7-21(8-12-26)18-17(24-14-25-18)6-10-27(21)20(28)15-3-1-4-15/h2,5,9,14-15H,1,3-4,6-8,10-13H2,(H2,22,23)(H,24,25)
• InChIKey: HELZPCCHRIWHAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}pyridin-2-amine
• IUPAC传统名: 3-{5-cyclobutanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}pyridin-2-amine
• 别名: 3-{[5-(cyclobutylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]methyl}pyridin-2-amine

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.349988
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9187423
• LogD (pH = 7.4): 0.063285105
• Log P: 0.58737737
• 摩尔折射率: 109.5627 cm^3
• 极化性: 41.4619 Å^3
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.57
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 3