4-[(2R,3R)-1'-(2-cyclopentylacetyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-2-one

• ChemBase ID: 322682
• Molecular Formular: C24H33N3O3
• Molecular Mass: 411.53712
• Monoisotopic Mass: 411.25219193
• SMILES: C12([C@H]([C@H](N3CC(=O)NCC3)c3c1cccc3)O)CCN(C(=O)CC1CCCC1)CC2
• Canonical SMILES: O=C1NCCN(C1)[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)CC1CCCC1
• InChI: InChI=1S/C24H33N3O3/c28-20-16-27(14-11-25-20)22-18-7-3-4-8-19(18)24(23(22)30)9-12-26(13-10-24)21(29)15-17-5-1-2-6-17/h3-4,7-8,17,22-23,30H,1-2,5-6,9-16H2,(H,25,28)/t22-,23+/m1/s1
• InChIKey: LBHNEJYTTYFXLM-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R,3R)-1'-(2-cyclopentylacetyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-2-one
• IUPAC Traditional name: 4-[(2R,3R)-1'-(2-cyclopentylacetyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-2-one
• Synonyms: 4-[(2R*,3R*)-1'-(cyclopentylacetyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.749879
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07696752
• LogD (pH = 7.4): 1.1182092
• Log P: 1.1776618
• Molar Refractivity: 115.2196 cm^3
• Polarizability: 45.119976 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -3.45
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3