3-{2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl}-7-hydroxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 218990
• Molecular Formular: C27H32N2O4
• Molecular Mass: 448.55398
• Monoisotopic Mass: 448.23620751
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N1[C@@H]2C(=C[C@@H]3[C@@H]4N(C[C@@H]2C3)CCCC4)CCC1
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CCCC2=C[C@H]3C[C@H]([C@H]12)CN1CCCC[C@H]31
• InChI: InChI=1S/C27H32N2O4/c1-16-21-8-7-20(30)13-24(21)33-27(32)22(16)14-25(31)29-10-4-5-17-11-18-12-19(26(17)29)15-28-9-3-2-6-23(18)28/h7-8,11,13,18-19,23,26,30H,2-6,9-10,12,14-15H2,1H3/t18-,19-,23+,26+/m0/s1
• InChIKey: CYCFHTMRVZWAHH-FDSOGDARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-en-3-yl]-2-oxoethyl}-7-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-{2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-en-3-yl]-2-oxoethyl}-7-hydroxy-4-methylchromen-2-one

Database IDs

• PubChem SID: 164274900
• PubChem CID: 16408921

CALCULATED PROPERTIES

• Acid pKa: 7.7603326
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43329626
• LogD (pH = 7.4): 1.0023971
• Log P: 1.4101017
• Molar Refractivity: 127.1583 cm^3
• Polarizability: 49.02947 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds