1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(4H-1,2,4-triazol-4-yl)propan-1-one

• ChemBase ID: 630612
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)CCn1cnnc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)CCn1cnnc1
• InChI: InChI=1S/C20H25N5O/c26-18(8-9-23-13-21-22-14-23)25-12-17(15-4-2-1-3-5-15)20-19(25)16-6-10-24(20)11-7-16/h1-5,13-14,16-17,19-20H,6-12H2/t17-,19+,20+/m0/s1
• InChIKey: DJTROBRAIQSINH-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(4H-1,2,4-triazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
• Synonyms: (3R*,3aR*,7aR*)-3-phenyl-1-[3-(4H-1,2,4-triazol-4-yl)propanoyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4183805
• LogD (pH = 7.4): -0.6582919
• Log P: 0.41038415
• Molar Refractivity: 101.5736 cm^3
• Polarizability: 38.50352 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.47
• LOG S: -3.02
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4