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

• ChemBase ID: 790045
• Molecular Formular: C27H31N3O2S2
• Molecular Mass: 493.68394
• Monoisotopic Mass: 493.18576925
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2cscc2)cccc1)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1ccsc1)C)CC
• InChI: InChI=1S/C27H31N3O2S2/c1-4-28(5-2)20-10-12-29(16-20)27(32)26-22-15-25(19-11-13-33-17-19)34-24-9-7-6-8-21(24)30(22)18(3)14-23(26)31/h6-9,11,13-14,17,20,25H,4-5,10,12,15-16H2,1-3H3
• InChIKey: NIHSEULIUQLAAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2284546
• LogD (pH = 7.4): 2.9441657
• Log P: 4.227817
• Molar Refractivity: 145.2143 cm^3
• Polarizability: 54.193546 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.02
• LOG S: -4.8
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 2