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

• ChemBase编号: 721091
• 分子式: C27H34FN3O4
• 平均质量: 483.5749632
• 单一同位素质量: 483.2533348
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCc1cc(F)ccc1)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NCCc1cccc(c1)F)CC1CC1
• InChI: InChI=1S/C27H34FN3O4/c1-2-12-31(15-20-8-9-20)27(34)24-18-30(16-22-7-4-13-35-22)17-23(25(24)32)26(33)29-11-10-19-5-3-6-21(28)14-19/h3,5-6,14,17-18,20,22H,2,4,7-13,15-16H2,1H3,(H,29,33)
• InChIKey: FGKNMMPUFDNARW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.798695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.12276
• LogD (pH = 7.4): 3.1227617
• Log P: 3.1227617
• 摩尔折射率: 132.4475 cm^3
• 极化性: 50.341286 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -6.37
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 9