N-[(3R,4S)-1-acetyl-4-phenylpyrrolidin-3-yl]-4-(morpholin-4-yl)butanamide

• ChemBase ID: 766008
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCCN1CCOCC1)c1ccccc1)C(=O)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1c1ccccc1)C(=O)C)CCCN1CCOCC1
• InChI: InChI=1S/C20H29N3O3/c1-16(24)23-14-18(17-6-3-2-4-7-17)19(15-23)21-20(25)8-5-9-22-10-12-26-13-11-22/h2-4,6-7,18-19H,5,8-15H2,1H3,(H,21,25)/t18-,19+/m1/s1
• InChIKey: AJVFUEGHXCPQRB-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-acetyl-4-phenylpyrrolidin-3-yl]-4-(morpholin-4-yl)butanamide
• IUPAC Traditional name: N-[(3R,4S)-1-acetyl-4-phenylpyrrolidin-3-yl]-4-(morpholin-4-yl)butanamide
• Synonyms: N-[(3R*,4S*)-1-acetyl-4-phenyl-3-pyrrolidinyl]-4-(4-morpholinyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.708261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6102463
• LogD (pH = 7.4): -0.059898704
• Log P: 0.19892797
• Molar Refractivity: 100.6888 cm^3
• Polarizability: 39.2904 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.79
• LOG S: -2.5
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6