(6R)-6-[(1S,12S,14S,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]-2,2-dimethylpiperidin-4-one

• ChemBase ID: 305710
• Molecular Formular: C25H31N3O
• Molecular Mass: 389.53314
• Monoisotopic Mass: 389.24671263
• SMILES: c1ccc2c(c1)c1c([nH]2)[C@H]2N3[C@@H](C1)C([C@H](C2)/C(=C\C)/C3)[C@@H]1NC(CC(=O)C1)(C)C
• Canonical SMILES: C/C=C\1/CN2[C@@H]3C([C@@H]1C[C@H]2c1c(C3)c2c([nH]1)cccc2)[C@H]1CC(=O)CC(N1)(C)C
• InChI: InChI=1S/C25H31N3O/c1-4-14-13-28-21-11-18-16-7-5-6-8-19(16)26-24(18)22(28)10-17(14)23(21)20-9-15(29)12-25(2,3)27-20/h4-8,17,20-23,26-27H,9-13H2,1-3H3/b14-4-/t17-,20-,21+,22+,23?/m1/s1
• InChIKey: JDWFVYGIMXNDKW-YMRCCJNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R)-6-[(1S,12S,14S,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.0^2,^1^0.0^4,^9.0^1^2,^1^7]octadeca-2(10),4,6,8-tetraen-13-yl]-2,2-dimethylpiperidin-4-one
• IUPAC Traditional name: (6R)-6-[(1S,12S,14S,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.0^2,^1^0.0^4,^9.0^1^2,^1^7]octadeca-2(10),4,6,8-tetraen-13-yl]-2,2-dimethylpiperidin-4-one
• Synonyms: BBP02292

CALCULATED PROPERTIES

• Acid pKa: 16.30368
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.24892639
• LogD (pH = 7.4): 1.9125075
• Log P: 3.274028
• Molar Refractivity: 116.9555 cm^3
• Polarizability: 46.785538 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder