8-[(2R)-2-aminopropanoyl]-3-{2-[methyl(2-phenylethyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 833678
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@H](N)C)CC2)CCN(CCc1ccccc1)C
• Canonical SMILES: C[C@H](C(=O)N1CCC2(CC1)CN(C(=O)O2)CCN(CCc1ccccc1)C)N
• InChI: InChI=1S/C21H32N4O3/c1-17(22)19(26)24-12-9-21(10-13-24)16-25(20(27)28-21)15-14-23(2)11-8-18-6-4-3-5-7-18/h3-7,17H,8-16,22H2,1-2H3/t17-/m1/s1
• InChIKey: WVBDMHNNAHLWRN-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2R)-2-aminopropanoyl]-3-{2-[methyl(2-phenylethyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[(2R)-2-aminopropanoyl]-3-{2-[methyl(2-phenylethyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-D-alanyl-3-{2-[methyl(2-phenylethyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.8027167
• LogD (pH = 7.4): -1.4210671
• Log P: 0.7187124
• Molar Refractivity: 108.7661 cm^3
• Polarizability: 42.583336 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.8
• LOG S: -3.57
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 7