5-cyclopropanecarbonyl-1'-(oxolane-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 444755
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)C1COCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)C1COCC1
• InChI: InChI=1S/C19H26N4O3/c24-17(14-4-10-26-11-14)22-8-5-19(6-9-22)16-15(20-12-21-16)3-7-23(19)18(25)13-1-2-13/h12-14H,1-11H2,(H,20,21)
• InChIKey: HFKXWZLFWQXYRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(oxolane-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(oxolane-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(tetrahydrofuran-3-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): -1.2248383
• LogD (pH = 7.4): -0.7823789
• Log P: -0.7702846
• 摩尔折射率: 95.759 cm^3
• 极化性: 36.848244 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: -0.42
• LOG S: -2.77
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2