1'-(1H-1,2,3-benzotriazole-5-carbonyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 723681
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1cc3nn[nH]c3cc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1ccc3c(c1)nn[nH]3)nc[nH]2
• InChI: InChI=1S/C18H21N7O/c1-24-7-4-14-16(20-11-19-14)18(24)5-8-25(9-6-18)17(26)12-2-3-13-15(10-12)22-23-21-13/h2-3,10-11H,4-9H2,1H3,(H,19,20)(H,21,22,23)
• InChIKey: LKGXPNYRMINFJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1H-1,2,3-benzotriazole-5-carbonyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(1H-1,2,3-benzotriazole-5-carbonyl)-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 8.279811
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.449645
• LogD (pH = 7.4): -0.11913785
• Log P: -0.04011301
• 摩尔折射率: 98.7635 cm^3
• 极化性: 37.734474 Å^3
• 极化表面积: 93.8 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: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.22
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 1