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

• ChemBase ID: 834840
• Molecular Formular: C20H28N2O
• Molecular Mass: 312.44912
• Monoisotopic Mass: 312.22016353
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)C(C)C
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C(C)C
• InChI: InChI=1S/C20H28N2O/c1-13(2)20(23)22-12-17(15-6-4-14(3)5-7-15)19-18(22)16-8-10-21(19)11-9-16/h4-7,13,16-19H,8-12H2,1-3H3/t17-,18-,19-/m1/s1
• InChIKey: JKWGNZRYGMIXBV-GUDVDZBRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.31408134
• LogD (pH = 7.4): 2.0784264
• Log P: 3.1109858
• Molar Refractivity: 93.5502 cm^3
• Polarizability: 36.59367 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.58
• LOG S: -4.54
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2