(1S,9S)-11-(2-aminoethanesulfonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one; oxalic acid

• ChemBase ID: 119906
• Molecular Formular: C15H21N3O7S
• Molecular Mass: 387.40814
• Monoisotopic Mass: 387.11002103
• SMILES: S(=O)(=O)(N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)CCN.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.NCCS(=O)(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C13H19N3O3S.C2H2O4/c14-4-5-20(18,19)15-7-10-6-11(9-15)12-2-1-3-13(17)16(12)8-10;3-1(4)2(5)6/h1-3,10-11H,4-9,14H2;(H,3,4)(H,5,6)
• InChIKey: QPJKCBMOQXGPKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-(2-aminoethanesulfonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one; oxalic acid
• IUPAC Traditional name: (1S,9S)-11-(2-aminoethanesulfonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one; oxalic acid
• Synonyms: (1R,5R)-3-((2-aminoethyl)sulfonyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one oxalate

Database IDs

• PubChem SID: 162108101
• PubChem CID: 51051800

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.508541
• LogD (pH = 7.4): -2.9019933
• Log P: -1.8196671
• Molar Refractivity: 78.1688 cm^3
• Polarizability: 30.099731 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2; Oxalate
• Classification: Rare Derivatives of Natural Compounds