1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylpropan-2-amine

• ChemBase ID: 579784
• Molecular Formular: C19H27F2N3
• Molecular Mass: 335.4345864
• Monoisotopic Mass: 335.21730432
• SMILES: [C@H]1([C@@H]2[C@H](N(C1)CC(N)(C)C)C1CCN2CC1)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)CC(N)(C)C
• InChI: InChI=1S/C19H27F2N3/c1-19(2,22)11-24-10-16(13-7-14(20)9-15(21)8-13)18-17(24)12-3-5-23(18)6-4-12/h7-9,12,16-18H,3-6,10-11,22H2,1-2H3/t16-,17-,18-/m1/s1
• InChIKey: UMIZZZOCDOTKOF-KZNAEPCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-methylpropan-2-amine
• IUPAC Traditional name: 1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-methylpropan-2-amine
• Synonyms: 1-[(2R*,3S*,6R*)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-2-methyl-2-propanamine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.122576
• LogD (pH = 7.4): -0.72705954
• Log P: 2.3127196
• Molar Refractivity: 92.476 cm^3
• Polarizability: 35.89194 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.33
• LOG S: -2.63
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3