1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-4-methylpentane-1,2-dione

• ChemBase ID: 829040
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)C(=O)CC(C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C(=O)CC(C)C
• InChI: InChI=1S/C22H30N2O3/c1-14(2)12-19(25)22(26)24-13-18(15-4-6-17(27-3)7-5-15)21-20(24)16-8-10-23(21)11-9-16/h4-7,14,16,18,20-21H,8-13H2,1-3H3/t18-,20+,21+/m0/s1
• InChIKey: VEEHXJGINOEQNO-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-4-methylpentane-1,2-dione
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-4-methylpentane-1,2-dione
• Synonyms: 1-[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-4-methyl-1-oxopentan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0189058
• LogD (pH = 7.4): 2.6146808
• Log P: 2.917714
• Molar Refractivity: 104.8933 cm^3
• Polarizability: 41.088253 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.46
• LOG S: -4.0
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5