(3R,4S)-4-cyclopropyl-1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-amine

• ChemBase ID: 686302
• Molecular Formular: C13H18N2OS
• Molecular Mass: 250.35982
• Monoisotopic Mass: 250.11398421
• SMILES: N1(C(=O)c2sc(cc2)C)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Cc1ccc(s1)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C13H18N2OS/c1-8-2-5-12(17-8)13(16)15-6-10(9-3-4-9)11(14)7-15/h2,5,9-11H,3-4,6-7,14H2,1H3/t10-,11+/m1/s1
• InChIKey: QMVAMTAXUQODNR-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2505887
• LogD (pH = 7.4): -0.24607953
• Log P: 1.7283839
• Molar Refractivity: 69.1562 cm^3
• Polarizability: 26.55827 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: 1.29
• LOG S: -2.13
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2