N3-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N5-cyclooctyl-1-(2-methoxyethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 494600
• 分子式: C26H37N3O4
• 平均质量: 455.58968
• 单一同位素质量: 455.27840668
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C(=O)NC1CCCCCCC1
• Canonical SMILES: COCCn1cc(C(=O)NC[C@H]2C[C@H]3C[C@@H]2C=C3)c(=O)c(c1)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C26H37N3O4/c1-33-12-11-29-16-22(25(31)27-15-20-14-18-9-10-19(20)13-18)24(30)23(17-29)26(32)28-21-7-5-3-2-4-6-8-21/h9-10,16-21H,2-8,11-15H2,1H3,(H,27,31)(H,28,32)/t18-,19+,20-/m1/s1
• InChIKey: WFHGBZKQNKBAFU-HSALFYBXSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N5-cyclooctyl-1-(2-methoxyethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N5-cyclooctyl-1-(2-methoxyethyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N'-cyclooctyl-1-(2-methoxyethyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.918969
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7242897
• LogD (pH = 7.4): 2.7242901
• Log P: 2.7242904
• 摩尔折射率: 129.3128 cm^3
• 极化性: 49.30511 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: 2.18
• LOG S: -6.53
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7