(1R,2S,9R)-11-(2-propylpyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase ID: 830875
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N12[C@H]([C@H]3CN(C(=O)c4cc(ncc4)CCC)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: CCCc1nccc(c1)C(=O)N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C20H27N3O2/c1-2-4-17-10-15(7-8-21-17)20(25)22-11-14-9-16(13-22)18-5-3-6-19(24)23(18)12-14/h7-8,10,14,16,18H,2-6,9,11-13H2,1H3/t14?,16?,18-/m0/s1
• InChIKey: AZDNUNFDHLUHLM-PVARCSIZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,9R)-11-(2-propylpyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC Traditional name: (1R,2S,9R)-11-(2-propylpyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• Synonyms: (5R,11aS)-3-(2-propylisonicotinoyl)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): 1.2963384
• LogD (pH = 7.4): 1.3055464
• Log P: 1.3056651
• Molar Refractivity: 96.2405 cm^3
• Polarizability: 36.995426 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: 0.63
• LOG S: -2.23
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3