methyl 4-{[(2S,4S)-2-({2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}carbamoyl)-4-(pyrimidin-2-ylsulfanyl)pyrrolidin-1-yl]methyl}benzoate

• ChemBase ID: 369277
• Molecular Formular: C32H31N5O3S
• Molecular Mass: 565.68524
• Monoisotopic Mass: 565.21476088
• SMILES: N1([C@H](C(=O)Nc2cc3Nc4c(CCc3cc2)cccc4)C[C@@H](C1)Sc1ncccn1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)Nc1ccc2c(c1)Nc1ccccc1CC2)Sc1ncccn1
• InChI: InChI=1S/C32H31N5O3S/c1-40-31(39)24-9-7-21(8-10-24)19-37-20-26(41-32-33-15-4-16-34-32)18-29(37)30(38)35-25-14-13-23-12-11-22-5-2-3-6-27(22)36-28(23)17-25/h2-10,13-17,26,29,36H,11-12,18-20H2,1H3,(H,35,38)/t26-,29-/m0/s1
• InChIKey: SFJKXKIKNTZGEL-WNJJXGMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(2S,4S)-2-({2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}carbamoyl)-4-(pyrimidin-2-ylsulfanyl)pyrrolidin-1-yl]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(2S,4S)-2-({2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}carbamoyl)-4-(pyrimidin-2-ylsulfanyl)pyrrolidin-1-yl]methyl}benzoate
• Synonyms: methyl 4-{[(2S,4S)-2-[(10,11-dihydro-5H-dibenzo[b,f]azepin-3-ylamino)carbonyl]-4-(2-pyrimidinylthio)-1-pyrrolidinyl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.516378
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.685011
• LogD (pH = 7.4): 5.817145
• Log P: 5.8933096
• Molar Refractivity: 163.6998 cm^3
• Polarizability: 61.795128 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.35
• LOG S: -7.75
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 7