8-[(2S)-2-amino-3-hydroxypropanoyl]-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 548316
• Molecular Formular: C16H30N4O5
• Molecular Mass: 358.4332
• Monoisotopic Mass: 358.22162008
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@@H](N)CO)CC2)CCN(CCOC)C
• Canonical SMILES: OC[C@@H](C(=O)N1CCC2(CC1)CN(C(=O)O2)CCN(CCOC)C)N
• InChI: InChI=1S/C16H30N4O5/c1-18(9-10-24-2)7-8-20-12-16(25-15(20)23)3-5-19(6-4-16)14(22)13(17)11-21/h13,21H,3-12,17H2,1-2H3/t13-/m0/s1
• InChIKey: DXOCVSCATNIETP-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2S)-2-amino-3-hydroxypropanoyl]-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[(2S)-2-amino-3-hydroxypropanoyl]-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-8-L-seryl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.917704
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -7.209602
• LogD (pH = 7.4): -3.7491145
• Log P: -2.3883073
• Molar Refractivity: 91.9857 cm^3
• Polarizability: 36.30881 Å^3
• Polar Surface Area: 108.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.42
• LOG S: -1.91
• Polar Surface Area: 108.57 Å^2
• Rotatable Bonds: 8