(2S,4S)-N-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase ID: 327594
• Molecular Formular: C34H37N5O2S
• Molecular Mass: 579.75488
• Monoisotopic Mass: 579.26679645
• SMILES: N1([C@H](C(=O)Nc2cc3Nc4c(CCc3cc2)cccc4)C[C@@H](C1)Sc1nc(ccn1)C)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1C[C@H](C[C@H]1C(=O)Nc1ccc2c(c1)Nc1ccccc1CC2)Sc1nccc(n1)C
• InChI: InChI=1S/C34H37N5O2S/c1-21-16-32(41-4)22(2)15-26(21)19-39-20-28(42-34-35-14-13-23(3)36-34)18-31(39)33(40)37-27-12-11-25-10-9-24-7-5-6-8-29(24)38-30(25)17-27/h5-8,11-17,28,31,38H,9-10,18-20H2,1-4H3,(H,37,40)/t28-,31-/m0/s1
• InChIKey: HBNUCUTZBHZGNT-IZEXYCQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-1-(4-methoxy-2,5-dimethylbenzyl)-4-[(4-methyl-2-pyrimidinyl)thio]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.516384
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.20514
• LogD (pH = 7.4): 6.684578
• Log P: 6.890374
• Molar Refractivity: 172.8116 cm^3
• Polarizability: 65.19664 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 6.75
• LOG S: -8.49
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 6