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

• ChemBase ID: 550952
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C(=O)NC(C)C
• Canonical SMILES: CC(Cn1cc(C(=O)NC[C@H]2C[C@H]3C[C@@H]2C=C3)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C22H31N3O3/c1-13(2)10-25-11-18(20(26)19(12-25)22(28)24-14(3)4)21(27)23-9-17-8-15-5-6-16(17)7-15/h5-6,11-17H,7-10H2,1-4H3,(H,23,27)(H,24,28)/t15-,16+,17-/m1/s1
• InChIKey: IOUBVBVOCIQKRT-IXDOHACOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-(2-methylpropyl)-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N5-isopropyl-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-isobutyl-N'-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0242815
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1005435
• LogD (pH = 7.4): 2.100544
• Log P: 2.100544
• Molar Refractivity: 110.9647 cm^3
• Polarizability: 41.968937 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.54
• LOG S: -6.12
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 5