(2S,4S)-4-(cycloheptylamino)-N-ethyl-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 780202
• Molecular Formular: C17H33N3O
• Molecular Mass: 295.46342
• Monoisotopic Mass: 295.26236269
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC1CCCCCC1)C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NC1CCCCCC1
• InChI: InChI=1S/C17H33N3O/c1-4-18-17(21)16-11-15(12-20(16)13(2)3)19-14-9-7-5-6-8-10-14/h13-16,19H,4-12H2,1-3H3,(H,18,21)/t15-,16-/m0/s1
• InChIKey: ZBLYRKXTGDVALN-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(cycloheptylamino)-N-ethyl-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(cycloheptylamino)-N-ethyl-1-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-(cycloheptylamino)-N-ethyl-1-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.085493
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2337477
• LogD (pH = 7.4): -0.51798993
• Log P: 2.254671
• Molar Refractivity: 87.3591 cm^3
• Polarizability: 34.849754 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.03
• LOG S: -1.46
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3