1-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclopropan-1-amine

• ChemBase ID: 729867
• Molecular Formular: C19H23F2N3O
• Molecular Mass: 347.4022264
• Monoisotopic Mass: 347.18091881
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)C1(CC1)N
• Canonical SMILES: O=C(C1(N)CC1)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C19H23F2N3O/c20-14-3-1-2-12(15(14)21)13-10-24(18(25)19(22)6-7-19)16-11-4-8-23(9-5-11)17(13)16/h1-3,11,13,16-17H,4-10,22H2/t13-,16-,17-/m1/s1
• InChIKey: MFBVJFXOCSHFMF-KBRIMQKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]cyclopropan-1-amine
• IUPAC Traditional name: 1-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]cyclopropan-1-amine
• Synonyms: (1-{[(2R*,3S*,6R*)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]carbonyl}cyclopropyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5205784
• LogD (pH = 7.4): 0.37675914
• Log P: 1.4090279
• Molar Refractivity: 90.3511 cm^3
• Polarizability: 34.97231 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.36
• LOG S: -2.9
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2