(3S,4S)-1-(benzenesulfonyl)-4-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]pyrrolidin-3-ol

• ChemBase ID: 857295
• Molecular Formular: C21H28N4O3S
• Molecular Mass: 416.53702
• Monoisotopic Mass: 416.18821178
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)O)N1CCN(Cc2ncccc2)CCC1)c1ccccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCN(CC1)Cc1ccccn1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C21H28N4O3S/c26-21-17-25(29(27,28)19-8-2-1-3-9-19)16-20(21)24-12-6-11-23(13-14-24)15-18-7-4-5-10-22-18/h1-5,7-10,20-21,26H,6,11-17H2/t20-,21-/m0/s1
• InChIKey: OUZOXWSWXQYCOH-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(benzenesulfonyl)-4-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(benzenesulfonyl)-4-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-(phenylsulfonyl)-4-[4-(2-pyridinylmethyl)-1,4-diazepan-1-yl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.132222
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3741453
• LogD (pH = 7.4): 0.33489516
• Log P: 0.7985323
• Molar Refractivity: 112.5411 cm^3
• Polarizability: 44.927475 Å^3
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.74
• LOG S: -1.51
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 4