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

• ChemBase编号: 472614
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(Cc1cc(no1)C(C)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1onc(c1)C(C)C)nc[nH]2
• InChI: InChI=1S/C20H29N5O2/c1-4-18(26)25-8-5-16-19(22-13-21-16)20(25)6-9-24(10-7-20)12-15-11-17(14(2)3)23-27-15/h11,13-14H,4-10,12H2,1-3H3,(H,21,22)
• InChIKey: UPUVHYYLSOMRRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1'-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-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-isopropyl-1,2-oxazol-5-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: 1'-[(3-isopropylisoxazol-5-yl)methyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1177623
• LogD (pH = 7.4): 0.77050436
• Log P: 1.175128
• 摩尔折射率: 104.4448 cm^3
• 极化性: 39.70538 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.53
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4