(1R,2S,9R)-11-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase ID: 380194
• Molecular Formular: C18H23F3N4O
• Molecular Mass: 368.3966296
• Monoisotopic Mass: 368.18239604
• SMILES: N12[C@H]([C@H]3CN(c4nc(ccn4)CCC(F)(F)F)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: O=C1CCC[C@@H]2N1C[C@@H]1C[C@@H]2CN(C1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C18H23F3N4O/c19-18(20,21)6-4-14-5-7-22-17(23-14)24-9-12-8-13(11-24)15-2-1-3-16(26)25(15)10-12/h5,7,12-13,15H,1-4,6,8-11H2/t12?,13?,15-/m0/s1
• InChIKey: XWMBHIAGPXBNJI-PIMMBPRGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,9R)-11-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC Traditional name: (1R,2S,9R)-11-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• Synonyms: (1S,5R,11aS)-3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2687218
• LogD (pH = 7.4): 2.2786975
• Log P: 2.2788262
• Molar Refractivity: 91.3478 cm^3
• Polarizability: 33.733776 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.04
• LOG S: -3.63
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3