9-(2-chlorophenyl)-15-methyl-12-(pyrrolidine-1-carbonyl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaen-13-one

• ChemBase ID: 697514
• Molecular Formular: C25H23ClN2O2S
• Molecular Mass: 450.98032
• Monoisotopic Mass: 450.11687667
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2c(Cl)cccc2)cccc1)C(=O)N1CCCC1
• Canonical SMILES: Cc1cc(=O)c(c2n1c1ccccc1SC(C2)c1ccccc1Cl)C(=O)N1CCCC1
• InChI: InChI=1S/C25H23ClN2O2S/c1-16-14-21(29)24(25(30)27-12-6-7-13-27)20-15-23(17-8-2-3-9-18(17)26)31-22-11-5-4-10-19(22)28(16)20/h2-5,8-11,14,23H,6-7,12-13,15H2,1H3
• InChIKey: MSVUDXMDBBYVNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-chlorophenyl)-15-methyl-12-(pyrrolidine-1-carbonyl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• IUPAC Traditional name: 9-(2-chlorophenyl)-15-methyl-12-(pyrrolidine-1-carbonyl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• Synonyms: 6-(2-chlorophenyl)-11-methyl-8-(1-pyrrolidinylcarbonyl)-6,7-dihydro-9H-pyrido[2,1-d][1,5]benzothiazepin-9-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7767544
• LogD (pH = 7.4): 4.776755
• Log P: 4.776755
• Molar Refractivity: 130.3714 cm^3
• Polarizability: 48.516624 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.14
• LOG S: -6.17
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 2