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

• ChemBase ID: 865897
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: N1(C(=O)c2cscc2)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)c1cscc1
• InChI: InChI=1S/C16H18N2O2S/c1-20-13-4-2-11(3-5-13)14-8-18(9-15(14)17)16(19)12-6-7-21-10-12/h2-7,10,14-15H,8-9,17H2,1H3/t14-,15+/m1/s1
• InChIKey: HMVVONVGECTTFM-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2497797
• LogD (pH = 7.4): 0.05436099
• Log P: 1.6583545
• Molar Refractivity: 83.5266 cm^3
• Polarizability: 32.101307 Å^3
• Polar Surface Area: 55.56 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: 1.49
• LOG S: -2.68
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3