(3R,4S)-1-(1-benzofuran-5-carbonyl)-4-cyclopropylpyrrolidin-3-amine

• ChemBase ID: 576371
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: N1(C(=O)c2cc3c(occ3)cc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccc2c(c1)cco2
• InChI: InChI=1S/C16H18N2O2/c17-14-9-18(8-13(14)10-1-2-10)16(19)12-3-4-15-11(7-12)5-6-20-15/h3-7,10,13-14H,1-2,8-9,17H2/t13-,14+/m1/s1
• InChIKey: QTXSSXWWUKYXGB-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(1-benzofuran-5-carbonyl)-4-cyclopropylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(1-benzofuran-5-carbonyl)-4-cyclopropylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-(1-benzofuran-5-ylcarbonyl)-4-cyclopropylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6502092
• LogD (pH = 7.4): -0.64571136
• Log P: 1.3287652
• Molar Refractivity: 76.0511 cm^3
• Polarizability: 30.499367 Å^3
• Polar Surface Area: 59.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.97
• LOG S: -2.0
• Polar Surface Area: 59.47 Å^2
• Rotatable Bonds: 2