N-{4-oxo-4-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butyl}acetamide

• ChemBase ID: 819310
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)C(=O)CCCNC(=O)C
• Canonical SMILES: CC(=O)NCCCC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-15(25)22-11-5-8-19(26)24-14-18(16-6-3-2-4-7-16)21-20(24)17-9-12-23(21)13-10-17/h2-4,6-7,17-18,20-21H,5,8-14H2,1H3,(H,22,25)/t18-,20-,21-/m1/s1
• InChIKey: ZFNDJHIQFTWCLL-HMXCVIKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-oxo-4-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butyl}acetamide
• IUPAC Traditional name: N-{4-oxo-4-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butyl}acetamide
• Synonyms: N-{4-oxo-4-[(2R*,3S*,6R*)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]butyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.899919
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0540566
• LogD (pH = 7.4): -0.29423997
• Log P: 0.7744329
• Molar Refractivity: 101.5655 cm^3
• Polarizability: 39.70695 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -3.07
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5