6-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 313718
• 分子式: C26H36N4O
• 平均质量: 420.59024
• 单一同位素质量: 420.28891179
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(Cc1c(n(nc1)C)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cnn(c1C)C)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C26H36N4O/c1-20-21(17-28-29(20)2)18-30-14-12-25(13-15-30)16-23(25)24(31)27-19-26(10-6-7-11-26)22-8-4-3-5-9-22/h3-5,8-9,17,23H,6-7,10-16,18-19H2,1-2H3,(H,27,31)
• InChIKey: AEUHSIFOSQAFKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(1,5-dimethylpyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.629114
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5608665
• LogD (pH = 7.4): 2.3277533
• Log P: 3.336768
• 摩尔折射率: 136.6132 cm^3
• 极化性: 48.43037 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.79
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6