1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one

• ChemBase ID: 865364
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: N1(C(=O)C=C(C)C)C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)C=C(C)C
• InChI: InChI=1S/C16H22N2O2/c1-11(2)7-16(19)18-9-14(15(17)10-18)12-5-4-6-13(8-12)20-3/h4-8,14-15H,9-10,17H2,1-3H3/t14-,15+/m1/s1
• InChIKey: CAQICBVWQHJAGW-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one
• Synonyms: (3R*,4S*)-4-(3-methoxyphenyl)-1-(3-methyl-2-butenoyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4859514
• LogD (pH = 7.4): -0.15005134
• Log P: 1.4100274
• Molar Refractivity: 80.3535 cm^3
• Polarizability: 31.18381 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: 1.61
• LOG S: -2.58
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3