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

• ChemBase ID: 839082
• Molecular Formular: C27H37N3O4S
• Molecular Mass: 499.66538
• Monoisotopic Mass: 499.25047768
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)N1CCCN(CC1)C)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C27H37N3O4S/c1-28-12-5-13-29(15-14-28)27(31)25-17-24(35-23-9-6-21(32-2)7-10-23)19-30(25)18-20-16-22(33-3)8-11-26(20)34-4/h6-11,16,24-25H,5,12-15,17-19H2,1-4H3/t24-,25+/m1/s1
• InChIKey: RMWOMQUSMMNNGY-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.11
• LOG S: -1.83
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 0
• LogD (pH = 5.5): -1.0440089
• LogD (pH = 7.4): 1.9935899
• Log P: 2.7716875
• Molar Refractivity: 141.9412 cm^3
• Polarizability: 55.417194 Å^3
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 6