6-[(2-butyl-1H-imidazol-4-yl)methyl]-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 459333
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: C12(C(C1)C(=O)Nc1cc(F)ccc1)CCN(Cc1nc([nH]c1)CCCC)CC2
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC2(CC1)CC2C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C22H29FN4O/c1-2-3-7-20-24-14-18(25-20)15-27-10-8-22(9-11-27)13-19(22)21(28)26-17-6-4-5-16(23)12-17/h4-6,12,14,19H,2-3,7-11,13,15H2,1H3,(H,24,25)(H,26,28)
• InChIKey: KVHFZLSXGZDDSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-butyl-1H-imidazol-4-yl)methyl]-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(2-butyl-1H-imidazol-4-yl)methyl]-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2-butyl-1H-imidazol-4-yl)methyl]-N-(3-fluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.070177
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4394122
• LogD (pH = 7.4): 2.986217
• Log P: 3.3638372
• 摩尔折射率: 109.4 cm^3
• 极化性: 41.51796 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.96
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5