(2S,4R)-4-{[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]amino}-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 835581
• Molecular Formular: C26H32ClN3O2
• Molecular Mass: 454.00418
• Monoisotopic Mass: 453.21830496
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NC/C(=C/c1ccccc1)/Cl)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NC/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C26H32ClN3O2/c1-32-12-11-28-26(31)25-16-23(29-17-22(27)13-19-7-3-2-4-8-19)18-30(25)24-14-20-9-5-6-10-21(20)15-24/h2-10,13,23-25,29H,11-12,14-18H2,1H3,(H,28,31)/b22-13-/t23-,25+/m1/s1
• InChIKey: ONQQGILQEAQKKH-PTHFARAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-{[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]amino}-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-{[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]amino}-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-{[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]amino}-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.938666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1597654
• LogD (pH = 7.4): 2.9514236
• Log P: 3.5176072
• Molar Refractivity: 130.8662 cm^3
• Polarizability: 50.703815 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.18
• LOG S: -4.51
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8