(1R,2R,4R)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase ID: 405521
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N1(C(=O)CCNC(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)CCNC(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C17H26N2O2/c1-12-5-8-19(9-6-12)16(20)4-7-18-17(21)15-11-13-2-3-14(15)10-13/h2-3,12-15H,4-11H2,1H3,(H,18,21)/t13-,14+,15-/m1/s1
• InChIKey: YZALYBHOLHWBSA-QLFBSQMISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4R)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC Traditional name: (1R,2R,4R)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• Synonyms: (1R*,2R*,4R*)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.928187
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1035024
• LogD (pH = 7.4): 1.1035028
• Log P: 1.1035028
• Molar Refractivity: 83.4656 cm^3
• Polarizability: 32.03101 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.86
• LOG S: -2.91
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4