5-cyclopropanecarbonyl-1'-(oxane-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 589855
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)C1OCCCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)C1CCCCO1
• InChI: InChI=1S/C20H28N4O3/c25-18(14-4-5-14)24-9-6-15-17(22-13-21-15)20(24)7-10-23(11-8-20)19(26)16-3-1-2-12-27-16/h13-14,16H,1-12H2,(H,21,22)
• InChIKey: KYQDZQZOGUYNIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(oxane-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(oxane-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(tetrahydro-2H-pyran-2-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46898186
• LogD (pH = 7.4): -0.026522601
• Log P: -0.014428334
• 摩尔折射率: 100.104 cm^3
• 极化性: 38.68147 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.27
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2