1-{3-oxo-3-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propyl}pyrrolidin-2-one

• ChemBase ID: 589979
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)C(=O)CCN1C(=O)CCC1
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)CCN1CCCC1=O
• InChI: InChI=1S/C22H29N3O2/c26-19-7-4-11-23(19)14-10-20(27)25-15-18(16-5-2-1-3-6-16)22-21(25)17-8-12-24(22)13-9-17/h1-3,5-6,17-18,21-22H,4,7-15H2/t18-,21-,22-/m1/s1
• InChIKey: VSQHPCYEVUSESS-STZQEDGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-oxo-3-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{3-oxo-3-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propyl}pyrrolidin-2-one
• Synonyms: 1-{3-oxo-3-[(2R*,3S*,6R*)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]propyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8920386
• LogD (pH = 7.4): -0.13222192
• Log P: 0.9364507
• Molar Refractivity: 104.6025 cm^3
• Polarizability: 40.82005 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.94
• LOG S: -3.54
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4