11-(pyrrolidin-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase ID: 829982
• Molecular Formular: C13H15N3OS
• Molecular Mass: 261.3427
• Monoisotopic Mass: 261.09358312
• SMILES: c12c(ncn(c1=O)C1CCNC1)sc1c2CCC1
• Canonical SMILES: O=c1c2c(ncn1C1CNCC1)sc1c2CCC1
• InChI: InChI=1S/C13H15N3OS/c17-13-11-9-2-1-3-10(9)18-12(11)15-7-16(13)8-4-5-14-6-8/h7-8,14H,1-6H2
• InChIKey: DYRRECNFICSZCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(pyrrolidin-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC Traditional name: 11-(pyrrolidin-3-yl)-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• Synonyms: 3-pyrrolidin-3-yl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6061752
• LogD (pH = 7.4): -0.9932968
• Log P: 1.6187792
• Molar Refractivity: 72.1721 cm^3
• Polarizability: 26.488564 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.0
• LOG S: -1.96
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 1