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

• ChemBase ID: 698070
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: N1(C(=O)C(OCC)(C)C)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: CCOC(C(=O)N1C[C@@H]([C@H](C1)c1ccc(cc1)OC)N)(C)C
• InChI: InChI=1S/C17H26N2O3/c1-5-22-17(2,3)16(20)19-10-14(15(18)11-19)12-6-8-13(21-4)9-7-12/h6-9,14-15H,5,10-11,18H2,1-4H3/t14-,15+/m1/s1
• InChIKey: DMSUTRVLOAOUPS-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-ethoxy-2-methylpropan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-ethoxy-2-methylpropan-1-one
• Synonyms: (3R*,4S*)-1-(2-ethoxy-2-methylpropanoyl)-4-(4-methoxyphenyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7002578
• LogD (pH = 7.4): -0.3963331
• Log P: 1.2079546
• Molar Refractivity: 86.1595 cm^3
• Polarizability: 33.957203 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -2.91
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 5