N5-cyclooctyl-N3-(cyclopropylmethyl)-4-oxo-1-(oxolan-2-ylmethyl)-N3-propyl-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 586836
• 分子式: C27H41N3O4
• 平均质量: 471.63214
• 单一同位素质量: 471.30970681
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CC1OCCC1)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)CC1CC1
• InChI: InChI=1S/C27H41N3O4/c1-2-14-30(16-20-12-13-20)27(33)24-19-29(17-22-11-8-15-34-22)18-23(25(24)31)26(32)28-21-9-6-4-3-5-7-10-21/h18-22H,2-17H2,1H3,(H,28,32)
• InChIKey: ZNWLXXAQBKSEGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385923
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6553314
• LogD (pH = 7.4): 3.6553333
• Log P: 3.6553333
• 摩尔折射率: 133.0797 cm^3
• 极化性: 51.387394 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -5.69
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7