1-(1'-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethan-1-one

• ChemBase编号: 580328
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(c1c3c(onc3C)ncn1)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)c1ncnc3c1c(C)no3)nc[nH]2
• InChI: InChI=1S/C18H21N7O2/c1-11-14-16(21-10-22-17(14)27-23-11)24-7-4-18(5-8-24)15-13(19-9-20-15)3-6-25(18)12(2)26/h9-10H,3-8H2,1-2H3,(H,19,20)
• InChIKey: SHKCWMHWLULNJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1'-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethan-1-one
• IUPAC传统名: 1-(1'-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethanone
• 别名: 5-acetyl-1'-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349976
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9232814
• LogD (pH = 7.4): -0.47713846
• Log P: -0.46499687
• 摩尔折射率: 99.883 cm^3
• 极化性: 37.074577 Å^3
• 极化表面积: 104.04 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.77
• 极化表面积: 104.04 Å^2
• 可自由旋转的化学键: 1