6-[(2-butyl-1H-imidazol-4-yl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 359213
• 分子式: C28H40N4O2
• 平均质量: 464.6428
• 单一同位素质量: 464.31512654
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCOCC1)CCN(Cc1nc([nH]c1)CCCC)CC2
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC2(CC1)CC2C(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C28H40N4O2/c1-2-3-9-25-29-19-23(31-25)20-32-14-10-27(11-15-32)18-24(27)26(33)30-21-28(12-16-34-17-13-28)22-7-5-4-6-8-22/h4-8,19,24H,2-3,9-18,20-21H2,1H3,(H,29,31)(H,30,33)
• InChIKey: VRNSEBKIULZKDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-butyl-1H-imidazol-4-yl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(2-butyl-1H-imidazol-4-yl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2-butyl-1H-imidazol-4-yl)methyl]-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.284724
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2127327
• LogD (pH = 7.4): 2.7595387
• Log P: 3.1371584
• 摩尔折射率: 135.4118 cm^3
• 极化性: 52.888893 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.94
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7