(1s,4s)-4-{[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}cyclohexan-1-amine

• ChemBase ID: 598437
• Molecular Formular: C22H33N3
• Molecular Mass: 339.51752
• Monoisotopic Mass: 339.26744807
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)C[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H33N3/c23-19-8-6-16(7-9-19)14-25-15-20(17-4-2-1-3-5-17)22-21(25)18-10-12-24(22)13-11-18/h1-5,16,18-22H,6-15,23H2/t16-,19+,20-,21-,22-/m1/s1
• InChIKey: AFYJEUWEIPDGDN-CHKJKVEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-{[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}cyclohexan-1-amine
• IUPAC Traditional name: (1s,4s)-4-{[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}cyclohexan-1-amine
• Synonyms: (cis-4-{[(2R*,3S*,6R*)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]methyl}cyclohexyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.193232
• LogD (pH = 7.4): -3.2951941
• Log P: 2.7478309
• Molar Refractivity: 104.1084 cm^3
• Polarizability: 41.434456 Å^3
• Polar Surface Area: 32.5 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: 2.78
• LOG S: -3.04
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3