(1R,2S,9R)-11-[3-(pyridin-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase ID: 769033
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: N12[C@H]([C@H]3CN(C(=O)CCc4cnccc4)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1)CCc1cccnc1
• InChI: InChI=1S/C19H25N3O2/c23-18(7-6-14-3-2-8-20-10-14)21-11-15-9-16(13-21)17-4-1-5-19(24)22(17)12-15/h2-3,8,10,15-17H,1,4-7,9,11-13H2/t15?,16?,17-/m0/s1
• InChIKey: SIRQDPRJQDQSDA-JCYILVPMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,9R)-11-[3-(pyridin-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC Traditional name: (1R,2S,9R)-11-[3-(pyridin-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• Synonyms: (1R,5R,11aS)-3-(3-pyridin-3-ylpropanoyl)decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3620121
• LogD (pH = 7.4): 0.4526023
• Log P: 0.4539245
• Molar Refractivity: 91.0735 cm^3
• Polarizability: 35.445374 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.39
• LOG S: -0.62
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3