5-cyclopropanecarbonyl-1'-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 784962
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)C/C=C(/CCC=C(C)C)\C
• Canonical SMILES: C/C(=C\CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)/CCC=C(C)C
• InChI: InChI=1S/C24H36N4O/c1-18(2)5-4-6-19(3)9-13-27-15-11-24(12-16-27)22-21(25-17-26-22)10-14-28(24)23(29)20-7-8-20/h5,9,17,20H,4,6-8,10-16H2,1-3H3,(H,25,26)/b19-9+
• InChIKey: MIZXIDQERNHVME-DJKKODMXSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350008
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.032726076
• LogD (pH = 7.4): 2.0150437
• Log P: 2.8914368
• 摩尔折射率: 120.4129 cm^3
• 极化性: 45.884445 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.31
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6