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

• ChemBase ID: 324240
• Molecular Formular: C34H35N3O3S
• Molecular Mass: 565.725
• Monoisotopic Mass: 565.239913
• SMILES: N1([C@H](C(=O)Nc2cc3Nc4c(CCc3cc2)cccc4)C[C@H](C1)Sc1ccc(cc1)OC)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C[C@@H](C[C@H]1C(=O)Nc1ccc2c(c1)Nc1ccccc1CC2)Sc1ccc(cc1)OC
• InChI: InChI=1S/C34H35N3O3S/c1-39-27-14-16-29(17-15-27)41-30-20-33(37(22-30)21-23-6-5-8-28(18-23)40-2)34(38)35-26-13-12-25-11-10-24-7-3-4-9-31(24)36-32(25)19-26/h3-9,12-19,30,33,36H,10-11,20-22H2,1-2H3,(H,35,38)/t30-,33+/m1/s1
• InChIKey: VSTZRZLCXWCFTN-NDKRRWIDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.516387
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.0293417
• LogD (pH = 7.4): 6.5692477
• Log P: 6.8192143
• Molar Refractivity: 167.9906 cm^3
• Polarizability: 64.184525 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 7.28
• LOG S: -7.58
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6