6-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 429317
• 分子式: C23H26FN5OS
• 平均质量: 439.5488432
• 单一同位素质量: 439.1842097
• SMILES: C1(C2(C1)CCN(Cc1cn(nc1)c1ccc(cc1)F)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN1CCC2(CC1)CC2C(=O)N(Cc1cscn1)C
• InChI: InChI=1S/C23H26FN5OS/c1-27(14-19-15-31-16-25-19)22(30)21-10-23(21)6-8-28(9-7-23)12-17-11-26-29(13-17)20-4-2-18(24)3-5-20/h2-5,11,13,15-16,21H,6-10,12,14H2,1H3
• InChIKey: GPPQJVQDLFBERS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.106599
• LogD (pH = 7.4): 1.6650608
• Log P: 2.4447613
• 摩尔折射率: 119.6966 cm^3
• 极化性: 45.970406 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.34
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6