6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 351534
• 分子式: C23H26N4OS
• 平均质量: 406.54374
• 单一同位素质量: 406.18273247
• SMILES: C12(C(C1)C(=O)NCc1sccc1)CCN(Cc1c(n[nH]c1)c1ccccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1c[nH]nc1c1ccccc1)NCc1cccs1
• InChI: InChI=1S/C23H26N4OS/c28-22(24-15-19-7-4-12-29-19)20-13-23(20)8-10-27(11-9-23)16-18-14-25-26-21(18)17-5-2-1-3-6-17/h1-7,12,14,20H,8-11,13,15-16H2,(H,24,28)(H,25,26)
• InChIKey: FUYAUAADASYHGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-N-(2-thienylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.424347
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4321213
• LogD (pH = 7.4): 2.1165667
• Log P: 3.5024412
• 摩尔折射率: 116.8771 cm^3
• 极化性: 46.025158 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.87
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6