(12R)-12-(aminomethyl)-4-methoxy-8-thia-11,14-diazatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2,4,6-tetraen-10-one

• ChemBase ID: 5079
• Molecular Formular: C13H15N3O2S
• Molecular Mass: 277.3421
• Monoisotopic Mass: 277.08849774
• SMILES: c1cc2c(cc1OC)c1c(C(=O)N[C@@H](CN1)CN)s2
• Canonical SMILES: COc1cc2c3NC[C@H](NC(=O)c3sc2cc1)CN
• InChI: InChI=1S/C13H15N3O2S/c1-18-8-2-3-10-9(4-8)11-12(19-10)13(17)16-7(5-14)6-15-11/h2-4,7,15H,5-6,14H2,1H3,(H,16,17)/t7-/m1/s1
• InChIKey: TXYKBKYDFZQOCB-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12R)-12-(aminomethyl)-4-methoxy-8-thia-11,14-diazatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2,4,6-tetraen-10-one
• IUPAC Traditional name: (12R)-12-(aminomethyl)-4-methoxy-8-thia-11,14-diazatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2,4,6-tetraen-10-one
• Synonyms: (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one

Database IDs

• PubChem SID: 160968510; 99443902
• PubChem CID: 45273683

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.862813
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7315654
• LogD (pH = 7.4): -0.2902904
• Log P: 1.1123916
• Molar Refractivity: 75.4653 cm^3
• Polarizability: 29.306171 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.01
• LOG S: -3.74
• Solubility (Water): 5.10e-02 g/l

DETAILS

DrugBank - DB07431

Drug information: experimental