N3-cyclopentyl-N5-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 705736
• 分子式: C25H30FN3O4
• 平均质量: 455.5218032
• 单一同位素质量: 455.22203468
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCc1cc(F)ccc1)C(=O)NC1CCCC1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCC1
• InChI: InChI=1S/C25H30FN3O4/c26-18-6-3-5-17(13-18)10-11-27-24(31)21-15-29(14-20-9-4-12-33-20)16-22(23(21)30)25(32)28-19-7-1-2-8-19/h3,5-6,13,15-16,19-20H,1-2,4,7-12,14H2,(H,27,31)(H,28,32)
• InChIKey: WNQZTOCLUILKGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclopentyl-N5-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclopentyl-N5-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N-cyclopentyl-N'-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.54925
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5938792
• LogD (pH = 7.4): 2.5938797
• Log P: 2.59388
• 摩尔折射率: 122.7494 cm^3
• 极化性: 46.672848 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -7.28
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 8