1-[1'-(4-cyclopentylpyrimidin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 649014
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1nc(C3CCCC3)ccn1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1nccc(n1)C1CCCC1)nc[nH]2
• InChI: InChI=1S/C22H30N6O/c1-2-19(29)28-12-8-18-20(25-15-24-18)22(28)9-13-27(14-10-22)21-23-11-7-17(26-21)16-5-3-4-6-16/h7,11,15-16H,2-6,8-10,12-14H2,1H3,(H,24,25)
• InChIKey: SEXXBXTURUDMSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(4-cyclopentylpyrimidin-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'-(4-cyclopentylpyrimidin-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-(4-cyclopentylpyrimidin-2-yl)-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7741684
• LogD (pH = 7.4): 2.2257042
• Log P: 2.2379158
• 摩尔折射率: 113.0213 cm^3
• 极化性: 42.655792 Å^3
• 极化表面积: 78.01 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: 3.27
• LOG S: -4.87
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3