(3S,4S)-1-[(5-methylthiophen-2-yl)methyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 559395
• Molecular Formular: C14H22N2OS
• Molecular Mass: 266.40228
• Monoisotopic Mass: 266.14528433
• SMILES: [C@H]1([C@H](CN(C1)Cc1sc(cc1)C)O)N1CCCC1
• Canonical SMILES: Cc1ccc(s1)CN1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C14H22N2OS/c1-11-4-5-12(18-11)8-15-9-13(14(17)10-15)16-6-2-3-7-16/h4-5,13-14,17H,2-3,6-10H2,1H3/t13-,14-/m0/s1
• InChIKey: BUMFOLGABDBWJE-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(5-methylthiophen-2-yl)methyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(5-methylthiophen-2-yl)methyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3'S*,4'S*)-1'-[(5-methyl-2-thienyl)methyl]-1,3'-bipyrrolidin-4'-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.18502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2866726
• LogD (pH = 7.4): 0.31686375
• Log P: 2.1557338
• Molar Refractivity: 75.7707 cm^3
• Polarizability: 29.525732 Å^3
• Polar Surface Area: 26.71 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: 1.08
• LOG S: -1.06
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3