(1R,9S,10R,16R)-14,16-dimethyl-6,14-diazatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadec-2(7)-en-5-one

• ChemBase ID: 107667
• Molecular Formular: C17H26N2O
• Molecular Mass: 274.40114
• Monoisotopic Mass: 274.20451346
• SMILES: C[C@@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@@]3(C1)[C@@H]2CCCN3C
• Canonical SMILES: C[C@@H]1C[C@H]2CC3=C([C@@]4(C1)[C@@H]2CCCN4C)CCC(=O)N3
• InChI: InChI=1S/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/t11-,12+,13-,17-/m1/s1
• InChIKey: HXJHQEWSHQXRPH-IPJQOSJUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S,10R,16R)-14,16-dimethyl-6,14-diazatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadec-2(7)-en-5-one
• IUPAC Traditional name: (1R,9S,10R,16R)-14,16-dimethyl-6,14-diazatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadec-2(7)-en-5-one
• Synonyms: UROXINE

Database IDs

• CAS Number: 596-55-4
• PubChem SID: 162093262
• PubChem CID: 5462446

CALCULATED PROPERTIES

• Acid pKa: 13.111107
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.038018
• LogD (pH = 7.4): -1.1410978
• Log P: 1.4233596
• Molar Refractivity: 81.4164 cm^3
• Polarizability: 31.620512 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204531

MP Biomedicals Rare Chemical collection