2-{2-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one

• ChemBase ID: 716599
• Molecular Formular: C22H30N2O4
• Molecular Mass: 386.4846
• Monoisotopic Mass: 386.22055745
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CC1=C(CCC1=O)c1ccccc1)C
• InChI: InChI=1S/C22H30N2O4/c1-23(9-10-25)12-17-13-24(14-18(17)15-26)22(28)11-20-19(7-8-21(20)27)16-5-3-2-4-6-16/h2-6,17-18,25-26H,7-15H2,1H3/t17-,18-/m1/s1
• InChIKey: XWSTZLFXHJTPHT-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one
• IUPAC Traditional name: 2-{2-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one
• Synonyms: 2-{2-[(3R*,4R*)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.191116
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.639724
• LogD (pH = 7.4): -0.86819917
• Log P: 0.08177844
• Molar Refractivity: 109.5189 cm^3
• Polarizability: 42.215 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.7
• LOG S: -2.62
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 8