1-[(2S,4S)-1-[(2,5-difluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-(1-methylpiperidin-4-yl)piperazine

• ChemBase ID: 858845
• Molecular Formular: C29H38F2N4O2S
• Molecular Mass: 544.6994264
• Monoisotopic Mass: 544.26835392
• SMILES: N1([C@H](C(=O)N2CCN(C3CCN(CC3)C)CC2)C[C@@H](C1)Sc1ccc(cc1)OC)Cc1c(ccc(c1)F)F
• Canonical SMILES: COc1ccc(cc1)S[C@H]1C[C@H](N(C1)Cc1cc(F)ccc1F)C(=O)N1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C29H38F2N4O2S/c1-32-11-9-23(10-12-32)33-13-15-34(16-14-33)29(36)28-18-26(38-25-6-4-24(37-2)5-7-25)20-35(28)19-21-17-22(30)3-8-27(21)31/h3-8,17,23,26,28H,9-16,18-20H2,1-2H3/t26-,28-/m0/s1
• InChIKey: GWWBVPVFEXENJD-XCZPVHLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S,4S)-1-[(2,5-difluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-(1-methylpiperidin-4-yl)piperazine
• IUPAC Traditional name: 1-[(2S,4S)-1-[(2,5-difluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-(1-methylpiperidin-4-yl)piperazine
• Synonyms: 1-{(4S)-1-(2,5-difluorobenzyl)-4-[(4-methoxyphenyl)thio]-L-prolyl}-4-(1-methyl-4-piperidinyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4767387
• LogD (pH = 7.4): 1.5510539
• Log P: 3.3392801
• Molar Refractivity: 150.0333 cm^3
• Polarizability: 57.864567 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.53
• LOG S: -2.37
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 6