(3R,4S)-N,N-dimethyl-1-(5-methylthiophene-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 687077
• Molecular Formular: C15H24N2OS
• Molecular Mass: 280.42886
• Monoisotopic Mass: 280.1609344
• SMILES: N1(C(=O)c2cc(sc2)C)C[C@@H]([C@H](C1)N(C)C)C(C)C
• Canonical SMILES: Cc1scc(c1)C(=O)N1C[C@@H]([C@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C15H24N2OS/c1-10(2)13-7-17(8-14(13)16(4)5)15(18)12-6-11(3)19-9-12/h6,9-10,13-14H,7-8H2,1-5H3/t13-,14+/m1/s1
• InChIKey: JJBUFWIWCJBISV-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-N,N-dimethyl-1-(5-methylthiophene-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-isopropyl-N,N-dimethyl-1-(5-methylthiophene-3-carbonyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-isopropyl-N,N-dimethyl-1-[(5-methyl-3-thienyl)carbonyl]-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.35828575
• LogD (pH = 7.4): 1.2021446
• Log P: 2.8752987
• Molar Refractivity: 81.2436 cm^3
• Polarizability: 30.954536 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.03
• LOG S: -2.98
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3