1-[(2S,4R)-1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane

• ChemBase ID: 863379
• Molecular Formular: C26H35N3O3S
• Molecular Mass: 469.6394
• Monoisotopic Mass: 469.239913
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1cc(OC)ccc1
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)N1CCCN(CC1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H35N3O3S/c1-27-12-5-13-28(15-14-27)26(30)25-17-24(33-23-10-8-21(31-2)9-11-23)19-29(25)18-20-6-4-7-22(16-20)32-3/h4,6-11,16,24-25H,5,12-15,17-19H2,1-3H3/t24-,25+/m1/s1
• InChIKey: QOHNNJUCXUBXJB-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S,4R)-1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC Traditional name: 1-[(2S,4R)-1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• Synonyms: 1-{(4R)-1-(3-methoxybenzyl)-4-[(4-methoxyphenyl)thio]-L-prolyl}-4-methyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.264179
• LogD (pH = 7.4): 1.9935993
• Log P: 2.9293587
• Molar Refractivity: 135.478 cm^3
• Polarizability: 52.903625 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.03
• LOG S: -1.74
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 5