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

• ChemBase ID: 605072
• Molecular Formular: C31H29FN4OS
• Molecular Mass: 524.6515632
• Monoisotopic Mass: 524.20461079
• SMILES: N1([C@H](C(=O)Nc2cc3Nc4c(CCc3cc2)cccc4)C[C@H](C1)Sc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccncc1)Sc1ccc(cc1)F)Nc1ccc2c(c1)Nc1ccccc1CC2
• InChI: InChI=1S/C31H29FN4OS/c32-24-8-11-26(12-9-24)38-27-18-30(36(20-27)19-21-13-15-33-16-14-21)31(37)34-25-10-7-23-6-5-22-3-1-2-4-28(22)35-29(23)17-25/h1-4,7-17,27,30,35H,5-6,18-20H2,(H,34,37)/t27-,30+/m1/s1
• InChIKey: KSOCARVOQNPNHN-OFSOJUDTSA-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}-4-[(4-fluorophenyl)sulfanyl]-1-(pyridin-4-ylmethyl)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}-4-[(4-fluorophenyl)sulfanyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-4-[(4-fluorophenyl)thio]-1-(4-pyridinylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.516382
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.518686
• LogD (pH = 7.4): 5.905168
• Log P: 6.0595865
• Molar Refractivity: 153.1237 cm^3
• Polarizability: 57.884502 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 6.08
• LOG S: -7.53
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6