4-{3-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase ID: 452435
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C(=O)c1cc(CCC(O)(C)C)ccc1)C2
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C20H30N2O2/c1-20(2,24)9-8-14-6-5-7-15(10-14)19(23)22-12-17-16(11-21(3)4)18(17)13-22/h5-7,10,16-18,24H,8-9,11-13H2,1-4H3/t16-,17-,18+
• InChIKey: DILZIPVNOFPOTO-NNZMDNLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC Traditional name: 4-{3-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]phenyl}-2-methylbutan-2-ol
• Synonyms: 4-[3-({(1R*,5S*,6r)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hex-3-yl}carbonyl)phenyl]-2-methyl-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5913721
• LogD (pH = 7.4): -0.3219167
• Log P: 1.7987593
• Molar Refractivity: 98.3668 cm^3
• Polarizability: 37.710735 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.69
• LOG S: -2.2
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6