N-[(3S,4R)-1-[2-(morpholin-4-yl)benzoyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 441739
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1(C(=O)c2c(N3CCOCC3)cccc2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C20H29N3O3/c1-3-6-16-13-23(14-18(16)21-15(2)24)20(25)17-7-4-5-8-19(17)22-9-11-26-12-10-22/h4-5,7-8,16,18H,3,6,9-14H2,1-2H3,(H,21,24)/t16-,18-/m1/s1
• InChIKey: ZDGBUOGXZRJNGI-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[2-(morpholin-4-yl)benzoyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[2-(morpholin-4-yl)benzoyl]-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[2-(4-morpholinyl)benzoyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.653829
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4993068
• LogD (pH = 7.4): 1.4993072
• Log P: 1.4993072
• Molar Refractivity: 102.0115 cm^3
• Polarizability: 38.694504 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.22
• LOG S: -2.94
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5