1-[3-(4-{[(1R,2S)-2-(methoxymethyl)cyclopentyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one

• ChemBase ID: 424641
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1(c2cc(N3CCC(N[C@H]4[C@@H](COC)CCC4)CC3)ccc2)C(=O)CCC1
• Canonical SMILES: COC[C@H]1CCC[C@H]1NC1CCN(CC1)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C22H33N3O2/c1-27-16-17-5-2-8-21(17)23-18-10-13-24(14-11-18)19-6-3-7-20(15-19)25-12-4-9-22(25)26/h3,6-7,15,17-18,21,23H,2,4-5,8-14,16H2,1H3/t17-,21-/m1/s1
• InChIKey: RWHGPTXLCGFYTF-DYESRHJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-{[(1R,2S)-2-(methoxymethyl)cyclopentyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[3-(4-{[(1R,2S)-2-(methoxymethyl)cyclopentyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• Synonyms: 1-[3-(4-{[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]amino}-1-piperidinyl)phenyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2177244
• LogD (pH = 7.4): -0.92300373
• Log P: 2.0215065
• Molar Refractivity: 108.9831 cm^3
• Polarizability: 42.16101 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -4.46
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6