(3R,4S)-1-[4-(morpholine-4-carbonyl)benzoyl]-4-phenylpyrrolidin-3-amine

• ChemBase ID: 775697
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1(C(=O)c2ccc(C(=O)N3CCOCC3)cc2)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)N)c1ccccc1)c1ccc(cc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H25N3O3/c23-20-15-25(14-19(20)16-4-2-1-3-5-16)22(27)18-8-6-17(7-9-18)21(26)24-10-12-28-13-11-24/h1-9,19-20H,10-15,23H2/t19-,20+/m1/s1
• InChIKey: UJPUFZQABVSDDI-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[4-(morpholine-4-carbonyl)benzoyl]-4-phenylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-[4-(morpholine-4-carbonyl)benzoyl]-4-phenylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[4-(morpholin-4-ylcarbonyl)benzoyl]-4-phenylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7866571
• LogD (pH = 7.4): -0.46536314
• Log P: 1.1150758
• Molar Refractivity: 107.9039 cm^3
• Polarizability: 41.079205 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.44
• LOG S: -2.9
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3