3-[(3R,4S)-1-(2-methyl-1H-pyrrole-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase ID: 762202
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCOCC3)CC2)CCC(=O)O)c([nH]cc1)C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C18H27N3O4/c1-13-15(4-6-19-13)18(24)21-7-5-16(20-8-10-25-11-9-20)14(12-21)2-3-17(22)23/h4,6,14,16,19H,2-3,5,7-12H2,1H3,(H,22,23)/t14-,16+/m1/s1
• InChIKey: LKWFYANWUAGEFZ-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(2-methyl-1H-pyrrole-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-1-(2-methyl-1H-pyrrole-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• Synonyms: 3-{(3R*,4S*)-1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8617027
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2833545
• LogD (pH = 7.4): -2.4457798
• Log P: -2.2838569
• Molar Refractivity: 94.6477 cm^3
• Polarizability: 36.058388 Å^3
• Polar Surface Area: 85.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.84
• LOG S: -2.34
• Polar Surface Area: 85.87 Å^2
• Rotatable Bonds: 5