8-[(1S,3R)-3-aminocyclopentanecarbonyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 568394
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@@H]1C[C@H](N)CC1)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)[C@H]1CC[C@H](C1)N
• InChI: InChI=1S/C22H31N3O3/c1-28-19-4-2-3-16(11-19)14-25-15-22(13-20(25)26)7-9-24(10-8-22)21(27)17-5-6-18(23)12-17/h2-4,11,17-18H,5-10,12-15,23H2,1H3/t17-,18+/m0/s1
• InChIKey: GCPXUPOHQLHGBH-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1S,3R)-3-aminocyclopentanecarbonyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[(1S,3R)-3-aminocyclopentanecarbonyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-{[(1S*,3R*)-3-aminocyclopentyl]carbonyl}-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.425338
• LogD (pH = 7.4): -2.02106
• Log P: 0.59917355
• Molar Refractivity: 107.8244 cm^3
• Polarizability: 42.226086 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.07
• LOG S: -2.92
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4