8-[(1S,3R)-3-aminocyclopentanecarbonyl]-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 866005
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@@H]1C[C@H](N)CC1)CC2)C/C=C/c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N1CCC2(CC1)CC(=O)N(C2)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H31N3O2/c24-20-9-8-19(15-20)22(28)25-13-10-23(11-14-25)16-21(27)26(17-23)12-4-7-18-5-2-1-3-6-18/h1-7,19-20H,8-17,24H2/b7-4+/t19-,20+/m0/s1
• InChIKey: STVNSLMVYWJXFC-YSDNAHFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1S,3R)-3-aminocyclopentanecarbonyl]-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[(1S,3R)-3-aminocyclopentanecarbonyl]-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-{[(1S*,3R*)-3-aminocyclopentyl]carbonyl}-2-[(2E)-3-phenyl-2-propen-1-yl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6577512
• LogD (pH = 7.4): -1.253473
• Log P: 1.3667605
• Molar Refractivity: 111.6798 cm^3
• Polarizability: 43.22611 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.88
• LOG S: -3.59
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4