(3R,4S)-4-phenyl-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-amine

• ChemBase ID: 830728
• Molecular Formular: C18H18N4S
• Molecular Mass: 322.42732
• Monoisotopic Mass: 322.1252176
• SMILES: c1(sc(nn1)c1ccccc1)N1C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1c1ccccc1)c1nnc(s1)c1ccccc1
• InChI: InChI=1S/C18H18N4S/c19-16-12-22(11-15(16)13-7-3-1-4-8-13)18-21-20-17(23-18)14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2/t15-,16+/m1/s1
• InChIKey: YREWWGOCJFITBR-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-phenyl-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-phenyl-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-phenyl-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33314693
• LogD (pH = 7.4): 1.1960509
• Log P: 3.3297017
• Molar Refractivity: 105.4205 cm^3
• Polarizability: 36.335636 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.11
• LOG S: -3.2
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3