(2S,4S)-4-amino-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 669645
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(C(=O)N2[C@H](C(=O)NC(C)C)C[C@@H](C2)N)oc2c(c1C)ccc(c2)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C19H25N3O3/c1-10(2)21-18(23)15-8-13(20)9-22(15)19(24)17-12(4)14-6-5-11(3)7-16(14)25-17/h5-7,10,13,15H,8-9,20H2,1-4H3,(H,21,23)/t13-,15-/m0/s1
• InChIKey: ZHJJOUNNTAWECG-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-N-isopropylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.085175
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.531154
• LogD (pH = 7.4): -0.3290632
• Log P: 1.4084796
• Molar Refractivity: 95.9634 cm^3
• Polarizability: 37.810146 Å^3
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.14
• LOG S: -3.13
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 3