2-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 510140
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)[C@H]1[C@H]3C=C[C@@H](C1)C3)C2
• Canonical SMILES: COc1cc2c3CN(CCc3[nH]c2cc1)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C20H22N2O2/c1-24-14-4-5-18-16(10-14)17-11-22(7-6-19(17)21-18)20(23)15-9-12-2-3-13(15)8-12/h2-5,10,12-13,15,21H,6-9,11H2,1H3/t12-,13+,15-/m1/s1
• InChIKey: VZBRKJDJXWJGBV-VNHYZAJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 2-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indole
• Synonyms: 2-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-8-methoxy-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.842881
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.231139
• LogD (pH = 7.4): 2.23114
• Log P: 2.23114
• Molar Refractivity: 94.7319 cm^3
• Polarizability: 37.09311 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.05
• LOG S: -4.16
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2