6-[(1-phenyl-1H-pyrazol-4-yl)methyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 440839
• 分子式: C25H29N5O
• 平均质量: 415.53066
• 单一同位素质量: 415.23721057
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(Cc1cn(nc1)c1ccccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cnn(c1)c1ccccc1)NCCc1ccccn1
• InChI: InChI=1S/C25H29N5O/c31-24(27-13-9-21-6-4-5-12-26-21)23-16-25(23)10-14-29(15-11-25)18-20-17-28-30(19-20)22-7-2-1-3-8-22/h1-8,12,17,19,23H,9-11,13-16,18H2,(H,27,31)
• InChIKey: AFPNOLILAILKIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1-phenyl-1H-pyrazol-4-yl)methyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(1-phenylpyrazol-4-yl)methyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(1-phenyl-1H-pyrazol-4-yl)methyl]-N-[2-(2-pyridinyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.331311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18674189
• LogD (pH = 7.4): 1.6296995
• Log P: 2.4389307
• 摩尔折射率: 121.9176 cm^3
• 极化性: 47.64701 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -4.89
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7