1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(thiophen-3-yl)propan-1-one

• ChemBase ID: 602625
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccc(cc1)OC)C(=O)CCc1cscc1
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)CCc1cscc1
• InChI: InChI=1S/C18H22N2O2S/c1-22-15-5-3-14(4-6-15)16-10-20(11-17(16)19)18(21)7-2-13-8-9-23-12-13/h3-6,8-9,12,16-17H,2,7,10-11,19H2,1H3/t16-,17+/m1/s1
• InChIKey: IOOUVRQTMZHITN-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(thiophen-3-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(thiophen-3-yl)propan-1-one
• Synonyms: (3R*,4S*)-4-(4-methoxyphenyl)-1-[3-(3-thienyl)propanoyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.82513785
• LogD (pH = 7.4): 0.47874826
• Log P: 2.0830886
• Molar Refractivity: 92.179 cm^3
• Polarizability: 35.982548 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.56
• LOG S: -3.8
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5