2-methyl-4-{4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]phenyl}butan-2-ol

• ChemBase ID: 489982
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H30N2O2/c1-20(2,24)12-10-15-4-6-16(7-5-15)19(23)22-13-11-17-8-9-18(14-22)21(17)3/h4-7,17-18,24H,8-14H2,1-3H3/t17-,18+/m0/s1
• InChIKey: FGBATIXWORBPSU-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]phenyl}butan-2-ol
• IUPAC Traditional name: 2-methyl-4-{4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]phenyl}butan-2-ol
• Synonyms: 2-methyl-4-(4-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}phenyl)-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6983315
• LogD (pH = 7.4): 0.9887501
• Log P: 2.3666809
• Molar Refractivity: 97.9556 cm^3
• Polarizability: 37.710693 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -2.89
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4