N3-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 313695
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)NC[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C24H27N3O4/c1-3-8-25-23(29)20-13-27(12-19-7-4-15(2)31-19)14-21(22(20)28)24(30)26-11-18-10-16-5-6-17(18)9-16/h3-7,13-14,16-18H,1,8-12H2,2H3,(H,25,29)(H,26,30)/t16-,17+,18-/m1/s1
• InChIKey: BPRHDMJAILZYSO-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]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• 别名: N-allyl-N'-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-[(5-methyl-2-furyl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.540122
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7983884
• LogD (pH = 7.4): 1.7983887
• Log P: 1.7983888
• 摩尔折射率: 119.369 cm^3
• 极化性: 44.4372 Å^3
• 极化表面积: 91.65 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: 1.26
• LOG S: -7.0
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 8