1-ethyl-4-{1-[(2S,4S)-1-(9H-fluoren-2-ylmethyl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carbonyl]piperidin-4-yl}piperazine

• ChemBase ID: 864345
• Molecular Formular: C35H43N5OS
• Molecular Mass: 581.81382
• Monoisotopic Mass: 581.31883202
• SMILES: N1([C@H](C(=O)N2CCC(N3CCN(CC3)CC)CC2)C[C@@H](C1)Sc1ncccc1)Cc1cc2c(c3c(C2)cccc3)cc1
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)C(=O)[C@@H]1C[C@@H](CN1Cc1ccc2c(c1)Cc1c2cccc1)Sc1ccccn1
• InChI: InChI=1S/C35H43N5OS/c1-2-37-17-19-38(20-18-37)29-12-15-39(16-13-29)35(41)33-23-30(42-34-9-5-6-14-36-34)25-40(33)24-26-10-11-32-28(21-26)22-27-7-3-4-8-31(27)32/h3-11,14,21,29-30,33H,2,12-13,15-20,22-25H2,1H3/t30-,33-/m0/s1
• InChIKey: DKONEUIRAMCRIR-DITALETJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-{1-[(2S,4S)-1-(9H-fluoren-2-ylmethyl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carbonyl]piperidin-4-yl}piperazine
• IUPAC Traditional name: 1-ethyl-4-{1-[(2S,4S)-1-(9H-fluoren-2-ylmethyl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carbonyl]piperidin-4-yl}piperazine
• Synonyms: 1-ethyl-4-{1-[(4S)-1-(9H-fluoren-2-ylmethyl)-4-(2-pyridinylthio)-L-prolyl]-4-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.709259
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6631068
• LogD (pH = 7.4): 2.7649765
• Log P: 4.710914
• Molar Refractivity: 174.8579 cm^3
• Polarizability: 69.042564 Å^3
• Polar Surface Area: 42.92 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: 4.09
• LOG S: -3.81
• Polar Surface Area: 42.92 Å^2
• Rotatable Bonds: 6