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

• ChemBase ID: 430973
• Molecular Formular: C20H23F2N3O2
• Molecular Mass: 375.4123264
• Monoisotopic Mass: 375.17583343
• SMILES: C1(C(=O)N2[C@H]3[C@@H]([C@H](C2)c2cc(cc(c2)F)F)N2CCC3CC2)(CC1)C(=O)N
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C20H23F2N3O2/c21-13-7-12(8-14(22)9-13)15-10-25(19(27)20(3-4-20)18(23)26)16-11-1-5-24(6-2-11)17(15)16/h7-9,11,15-17H,1-6,10H2,(H2,23,26)/t15-,16-,17-/m1/s1
• InChIKey: ZBGBWWFUTCJBGG-BRWVUGGUSA-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]undecane-5-carbonyl]cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]cyclopropane-1-carboxamide
• Synonyms: 1-{[(2R*,3S*,6R*)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]carbonyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.686963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.285307
• LogD (pH = 7.4): 1.1693592
• Log P: 1.3600066
• Molar Refractivity: 95.18 cm^3
• Polarizability: 36.55723 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.92
• LOG S: -2.72
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3