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

• ChemBase编号: 734910
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: c1(c(=O)c(cn(c1)Cc1occc1)C(=O)NCCCC)C(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)NC[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C24H29N3O4/c1-2-3-8-25-23(29)20-14-27(13-19-5-4-9-31-19)15-21(22(20)28)24(30)26-12-18-11-16-6-7-17(18)10-16/h4-7,9,14-18H,2-3,8,10-13H2,1H3,(H,25,29)(H,26,30)/t16-,17+,18-/m1/s1
• InChIKey: ZDNVIBXFYQBCAI-FGTMMUONSA-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-butyl-1-(furan-2-ylmethyl)-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-butyl-1-(furan-2-ylmethyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N'-butyl-1-(2-furylmethyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.588776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.191476
• LogD (pH = 7.4): 2.1914766
• Log P: 2.1914766
• 摩尔折射率: 118.9302 cm^3
• 极化性: 44.756435 Å^3
• 极化表面积: 91.65 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: 2
• Log P: 1.58
• LOG S: -6.74
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 7