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

• ChemBase ID: 644651
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)C(=O)CC
• Canonical SMILES: CCC(=O)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C20H26N2O2/c1-3-17(23)20(24)22-12-16(14-6-4-13(2)5-7-14)19-18(22)15-8-10-21(19)11-9-15/h4-7,15-16,18-19H,3,8-12H2,1-2H3/t16-,18+,19+/m0/s1
• InChIKey: FVWZPVZRZFLVEV-QXAKKESOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.29711
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7850832
• LogD (pH = 7.4): 2.4541738
• Log P: 2.8572192
• Molar Refractivity: 94.3217 cm^3
• Polarizability: 36.652237 Å^3
• Polar Surface Area: 40.62 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: 2.12
• LOG S: -3.39
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3