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

• ChemBase编号: 859623
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)Cn1nc(cc1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cn1ccc(n1)C)nc[nH]2
• InChI: InChI=1S/C19H26N6O2/c1-3-16(26)25-9-5-15-18(21-13-20-15)19(25)6-10-23(11-7-19)17(27)12-24-8-4-14(2)22-24/h4,8,13H,3,5-7,9-12H2,1-2H3,(H,20,21)
• InChIKey: GAYXULXDTZLNQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC传统名: 1-{1'-[2-(3-methylpyrazol-1-yl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: 1'-[(3-methyl-1H-pyrazol-1-yl)acetyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2035252
• LogD (pH = 7.4): -0.76019
• Log P: -0.74808455
• 摩尔折射率: 111.9848 cm^3
• 极化性: 38.3982 Å^3
• 极化表面积: 87.12 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: 0.53
• LOG S: -2.35
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3