(1S,2S,9S)-11-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase ID: 336646
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: N12[C@H]([C@@H]3CN(C[C@@H](C2)C3)Cc2nc3c(c(c2)O)cc(cc3C)C)CCCC1=O
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CN1C[C@@H]2C[C@@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C23H29N3O2/c1-14-6-15(2)23-19(7-14)21(27)9-18(24-23)13-25-10-16-8-17(12-25)20-4-3-5-22(28)26(20)11-16/h6-7,9,16-17,20H,3-5,8,10-13H2,1-2H3,(H,24,27)/t16?,17?,20-/m0/s1
• InChIKey: NRMWLVIKMZMNPD-UHYCVJNDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,9S)-11-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC Traditional name: (1S,2S,9S)-11-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• Synonyms: (1S,2S,9R)-11-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.553695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.62579757
• LogD (pH = 7.4): 2.3390336
• Log P: 2.8526711
• Molar Refractivity: 109.7113 cm^3
• Polarizability: 43.72985 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -4.39
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2