(2S,4S)-4-amino-1-[4-(azepan-1-ylmethyl)benzoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 524995
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: N1(C(=O)c2ccc(CN3CCCCCC3)cc2)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(cc1)CN1CCCCCC1)N)C
• InChI: InChI=1S/C22H34N4O2/c1-16(2)24-21(27)20-13-19(23)15-26(20)22(28)18-9-7-17(8-10-18)14-25-11-5-3-4-6-12-25/h7-10,16,19-20H,3-6,11-15,23H2,1-2H3,(H,24,27)/t19-,20-/m0/s1
• InChIKey: SRZJALGIICRTJF-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[4-(azepan-1-ylmethyl)benzoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[4-(azepan-1-ylmethyl)benzoyl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-[4-(azepan-1-ylmethyl)benzoyl]-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.214515
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.757739
• LogD (pH = 7.4): -2.1944125
• Log P: 1.5388439
• Molar Refractivity: 112.4481 cm^3
• Polarizability: 43.58234 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.24
• LOG S: -3.53
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5