1-[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethan-1-one

• ChemBase ID: 657238
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: N1(C(=O)Cc2c[nH]c3c2cccc3)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H23N3O3/c22-17-12-21(11-16(17)20-5-7-24-8-6-20)18(23)9-13-10-19-15-4-2-1-3-14(13)15/h1-4,10,16-17,19,22H,5-9,11-12H2/t16-,17-/m0/s1
• InChIKey: LRMYVLHAKRQXMK-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
• Synonyms: (3S*,4S*)-1-(1H-indol-3-ylacetyl)-4-(4-morpholinyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.159972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.33732346
• LogD (pH = 7.4): 0.3839101
• Log P: 0.40821686
• Molar Refractivity: 90.825 cm^3
• Polarizability: 36.529797 Å^3
• Polar Surface Area: 68.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.35
• LOG S: -2.61
• Polar Surface Area: 68.8 Å^2
• Rotatable Bonds: 3