(2S,4S)-4-amino-1-{[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonyl}-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 666401
• Molecular Formular: C17H29N3O4S
• Molecular Mass: 371.49486
• Monoisotopic Mass: 371.18787742
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NCC)C[C@@H](C1)N)C[C@@]12C([C@@H](CC1=O)CC2)(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)C[C@]12CC[C@@H](C2(C)C)CC1=O)N
• InChI: InChI=1S/C17H29N3O4S/c1-4-19-15(22)13-8-12(18)9-20(13)25(23,24)10-17-6-5-11(7-14(17)21)16(17,2)3/h11-13H,4-10,18H2,1-3H3,(H,19,22)/t11-,12+,13+,17-/m1/s1
• InChIKey: SVPYSHFZGHJNHQ-ZOPJHEKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-{[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonyl}-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-{[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonyl}-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-({[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methyl}sulfonyl)-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.215391
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.415343
• LogD (pH = 7.4): -2.053781
• Log P: -0.5302176
• Molar Refractivity: 93.8033 cm^3
• Polarizability: 38.038387 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.51
• LOG S: -2.78
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 4