1-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(4H-1,2,4-triazol-4-yl)propan-1-one

• ChemBase ID: 668224
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)CCn1cnnc1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCn1cnnc1
• InChI: InChI=1S/C21H27N5O/c1-15-2-4-16(5-3-15)18-12-26(19(27)8-9-24-13-22-23-14-24)20-17-6-10-25(11-7-17)21(18)20/h2-5,13-14,17-18,20-21H,6-12H2,1H3/t18-,20-,21-/m1/s1
• InChIKey: VLLIKMYGZIVQJM-HMXCVIKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(4H-1,2,4-triazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
• Synonyms: (2R*,3S*,6R*)-3-(4-methylphenyl)-5-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -1.9342293
• LogD (pH = 7.4): -0.17922035
• Log P: 0.92380553
• Molar Refractivity: 106.6148 cm^3
• Polarizability: 40.26733 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

供应商提供(Chembridge)

• Log P: 1.93
• LOG S: -3.51
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0