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

• ChemBase ID: 829993
• Molecular Formular: C20H27N3O3S2
• Molecular Mass: 421.57668
• Monoisotopic Mass: 421.14938374
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)O)N1CCN(Cc2sccc2)CCC1)c1ccccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCN(CC1)Cc1cccs1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C20H27N3O3S2/c24-20-16-23(28(25,26)18-7-2-1-3-8-18)15-19(20)22-10-5-9-21(11-12-22)14-17-6-4-13-27-17/h1-4,6-8,13,19-20,24H,5,9-12,14-16H2/t19-,20-/m0/s1
• InChIKey: UZCTZLPFHNCXFD-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.132223
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2440708
• LogD (pH = 7.4): 0.4391545
• Log P: 1.8476143
• Molar Refractivity: 112.1101 cm^3
• Polarizability: 44.490128 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.88
• LOG S: -1.99
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 4