(3S,7S)-5-[2-(ethylamino)pyrimidine-5-carbonyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase ID: 410375
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: [C@@]12(CN(C(=O)c3cnc(nc3)NCC)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C20H22N4O4/c1-2-21-19-22-8-14(9-23-19)17(25)24-10-15-11-28-16-6-4-3-5-13(16)7-20(15,12-24)18(26)27/h3-6,8-9,15H,2,7,10-12H2,1H3,(H,26,27)(H,21,22,23)/t15-,20+/m0/s1
• InChIKey: HEZTXAWPFIENNP-MGPUTAFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S)-5-[2-(ethylamino)pyrimidine-5-carbonyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• IUPAC Traditional name: (3S,7S)-5-[2-(ethylamino)pyrimidine-5-carbonyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• Synonyms: (3aS*,10aS*)-2-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.485393
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.9164208
• LogD (pH = 7.4): -2.2788706
• Log P: 0.946691
• Molar Refractivity: 103.8098 cm^3
• Polarizability: 38.476074 Å^3
• Polar Surface Area: 104.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.9
• LOG S: -2.76
• Polar Surface Area: 104.65 Å^2
• Rotatable Bonds: 4