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

• ChemBase编号: 320898
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(Cc1cn(nc1)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cnn(c1)C)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C25H34N4O/c1-28-17-20(16-27-28)18-29-13-11-24(12-14-29)15-22(24)23(30)26-19-25(9-5-6-10-25)21-7-3-2-4-8-21/h2-4,7-8,16-17,22H,5-6,9-15,18-19H2,1H3,(H,26,30)
• InChIKey: TWNLWEGXBIHYRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.84
• LOG S: -4.27
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 131.4635 cm^3
• 极化性: 46.66639 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
• Acid pKa: 15.702624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5504125
• LogD (pH = 7.4): 2.3236418
• Log P: 3.1372066