1-[(2S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane

• ChemBase ID: 497109
• Molecular Formular: C28H39N3O3S
• Molecular Mass: 497.69256
• Monoisotopic Mass: 497.27121312
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)N1CCCN(CC1)C)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C28H39N3O3S/c1-20-16-27(34-5)21(2)15-22(20)18-31-19-25(35-24-9-7-23(33-4)8-10-24)17-26(31)28(32)30-12-6-11-29(3)13-14-30/h7-10,15-16,25-26H,6,11-14,17-19H2,1-5H3/t25-,26+/m1/s1
• InChIKey: RIMUBBNDHJDUKU-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC Traditional name: 1-[(2S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• Synonyms: 1-{(4R)-1-(4-methoxy-2,5-dimethylbenzyl)-4-[(4-methoxyphenyl)thio]-L-prolyl}-4-methyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5923535
• LogD (pH = 7.4): 2.7862992
• Log P: 3.9562016
• Molar Refractivity: 145.5604 cm^3
• Polarizability: 56.43501 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: 4.97
• LOG S: -3.1
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 5