(3R,4S)-1-(3-chlorothiophene-2-carbonyl)-4-cyclopropylpyrrolidin-3-amine

• ChemBase ID: 723063
• Molecular Formular: C12H15ClN2OS
• Molecular Mass: 270.7783
• Monoisotopic Mass: 270.05936179
• SMILES: c1(C(=O)N2C[C@H](C3CC3)[C@H](C2)N)c(ccs1)Cl
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1sccc1Cl
• InChI: InChI=1S/C12H15ClN2OS/c13-9-3-4-17-11(9)12(16)15-5-8(7-1-2-7)10(14)6-15/h3-4,7-8,10H,1-2,5-6,14H2/t8-,10+/m1/s1
• InChIKey: OQXFBNYJGUWHTM-SCZZXKLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(3-chlorothiophene-2-carbonyl)-4-cyclopropylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(3-chlorothiophene-2-carbonyl)-4-cyclopropylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[(3-chloro-2-thienyl)carbonyl]-4-cyclopropylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2924048
• LogD (pH = 7.4): -0.28789547
• Log P: 1.6865678
• Molar Refractivity: 68.9047 cm^3
• Polarizability: 26.738483 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.0
• LOG S: -2.88
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2