2-methyl-4-{3-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl]phenyl}butan-2-ol

• ChemBase ID: 666772
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: [C@]123[C@@](CN(C(=O)c4cc(CCC(O)(C)C)ccc4)C1)(CN(C3)C)CN(C2)C
• Canonical SMILES: CN1C[C@]23[C@](C1)(CN(C2)C)CN(C3)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H33N3O2/c1-20(2,27)9-8-17-6-5-7-18(10-17)19(26)25-15-21-11-23(3)12-22(21,16-25)14-24(4)13-21/h5-7,10,27H,8-9,11-16H2,1-4H3/t21-,22+
• InChIKey: BSDLWGPUJJDGRX-SZPZYZBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{3-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecane-3-carbonyl]phenyl}butan-2-ol
• IUPAC Traditional name: 2-methyl-4-{3-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.0^1,^5]undecane-3-carbonyl]phenyl}butan-2-ol
• Synonyms: 4-(3-{[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.0~1,5~]undec-3-yl]carbonyl}phenyl)-2-methyl-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.174427
• LogD (pH = 7.4): -0.5729874
• Log P: 1.1575774
• Molar Refractivity: 109.4689 cm^3
• Polarizability: 42.19198 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -2.59
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4