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

• ChemBase ID: 675530
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: N12C(=O)[C@H]3N(C(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)C)C2)CCC3
• Canonical SMILES: Cc1ccc(cc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H]1N(C2=O)CCC1
• InChI: InChI=1S/C18H21N3O3/c1-11-4-6-12(7-5-11)16(22)19-13-9-15-18(24)20-8-2-3-14(20)17(23)21(15)10-13/h4-7,13-15H,2-3,8-10H2,1H3,(H,19,22)/t13-,14-,15-/m0/s1
• InChIKey: CQXMPKYBDGYMII-KKUMJFAQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.312588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40415594
• LogD (pH = 7.4): 0.40415618
• Log P: 0.40415618
• Molar Refractivity: 88.1039 cm^3
• Polarizability: 33.609303 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.27
• LOG S: -1.86
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2