(3R,4S)-4-phenyl-1-(pyrrolidine-1-sulfonyl)pyrrolidin-3-amine

• ChemBase ID: 778866
• Molecular Formular: C14H21N3O2S
• Molecular Mass: 295.40044
• Monoisotopic Mass: 295.13544793
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)N)c1ccccc1)N1CCCC1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1c1ccccc1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C14H21N3O2S/c15-14-11-17(20(18,19)16-8-4-5-9-16)10-13(14)12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11,15H2/t13-,14+/m1/s1
• InChIKey: HATIVCBSIASAIJ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-phenyl-1-(pyrrolidine-1-sulfonyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-phenyl-1-(pyrrolidine-1-sulfonyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-phenyl-1-(1-pyrrolidinylsulfonyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8202658
• LogD (pH = 7.4): -1.4790443
• Log P: 0.0735434
• Molar Refractivity: 78.9972 cm^3
• Polarizability: 31.966206 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.22
• LOG S: -1.47
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 1