8-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 560372
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@@H]1NC[C@H](C1)O)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)[C@@H]1NC[C@H](C1)O
• InChI: InChI=1S/C21H29N3O4/c1-28-17-4-2-3-15(9-17)13-24-14-21(11-19(24)26)5-7-23(8-6-21)20(27)18-10-16(25)12-22-18/h2-4,9,16,18,22,25H,5-8,10-14H2,1H3/t16-,18+/m0/s1
• InChIKey: YJLQCFPHNHJTTF-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(4S)-4-hydroxy-D-prolyl]-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826189
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6937215
• LogD (pH = 7.4): -2.3322406
• Log P: -0.597653
• Molar Refractivity: 104.6347 cm^3
• Polarizability: 41.023647 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.29
• LOG S: -3.09
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4