(3R,4S)-4-propyl-1-(thiophene-3-carbonyl)pyrrolidin-3-amine

• ChemBase ID: 693277
• Molecular Formular: C12H18N2OS
• Molecular Mass: 238.34912
• Monoisotopic Mass: 238.11398421
• SMILES: N1(C(=O)c2cscc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccsc1
• InChI: InChI=1S/C12H18N2OS/c1-2-3-9-6-14(7-11(9)13)12(15)10-4-5-16-8-10/h4-5,8-9,11H,2-3,6-7,13H2,1H3/t9-,11-/m0/s1
• InChIKey: FLBMFCUFDGCIDP-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-propyl-1-(thiophene-3-carbonyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-propyl-1-(thiophene-3-carbonyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-propyl-1-(3-thienylcarbonyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4085723
• LogD (pH = 7.4): -0.4105556
• Log P: 1.5713592
• Molar Refractivity: 66.1704 cm^3
• Polarizability: 25.516659 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.33
• LOG S: -2.08
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3