N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-4-phenylbenzamide

• ChemBase ID: 420017
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)c1ccccc1)C2)CCC3
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H]1N(C2=O)CCC1
• InChI: InChI=1S/C23H23N3O3/c27-21(17-10-8-16(9-11-17)15-5-2-1-3-6-15)24-18-13-20-23(29)25-12-4-7-19(25)22(28)26(20)14-18/h1-3,5-6,8-11,18-20H,4,7,12-14H2,(H,24,27)/t18-,19+,20-/m0/s1
• InChIKey: ACLUUNVAUNBTMU-ZCNNSNEGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]-4-phenylbenzamide
• IUPAC Traditional name: N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]-4-phenylbenzamide
• Synonyms: N-[(2S,5aR,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.992362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5379599
• LogD (pH = 7.4): 1.5379602
• Log P: 1.5379602
• Molar Refractivity: 108.1989 cm^3
• Polarizability: 42.747734 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -3.17
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3