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

• ChemBase编号: 724997
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)Cc1nc(n[nH]1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cc1[nH]nc(n1)C)nc[nH]2
• InChI: InChI=1S/C18H25N7O2/c1-3-15(26)25-7-4-13-17(20-11-19-13)18(25)5-8-24(9-6-18)16(27)10-14-21-12(2)22-23-14/h11H,3-10H2,1-2H3,(H,19,20)(H,21,22,23)
• InChIKey: KLRVFIXZPRMBCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[2-(3-methyl-1H-1,2,4-triazol-5-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-(5-methyl-2H-1,2,4-triazol-3-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-1,2,4-triazol-5-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: 8.851823
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1791961
• LogD (pH = 7.4): -0.7230826
• Log P: -0.6959062
• 摩尔折射率: 100.676 cm^3
• 极化性: 37.548565 Å^3
• 极化表面积: 110.87 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: 5
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.72
• 极化表面积: 110.87 Å^2
• 可自由旋转的化学键: 3