8-[(2S,3R)-2-amino-3-hydroxybutanoyl]-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 408073
• Molecular Formular: C20H37N5O4
• Molecular Mass: 411.53888
• Monoisotopic Mass: 411.28455469
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@H]([C@H](O)C)N)CC2)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)C(=O)[C@H]([C@H](O)C)N
• InChI: InChI=1S/C20H37N5O4/c1-3-22-11-13-23(14-12-22)7-4-8-25-15-20(29-19(25)28)5-9-24(10-6-20)18(27)17(21)16(2)26/h16-17,26H,3-15,21H2,1-2H3/t16-,17+/m1/s1
• InChIKey: CSNZVNXGISGLEC-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2S,3R)-2-amino-3-hydroxybutanoyl]-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[(2S,3R)-2-amino-3-hydroxybutanoyl]-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-L-threonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.705649
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -6.9507523
• LogD (pH = 7.4): -3.5291312
• Log P: -1.6608696
• Molar Refractivity: 111.0251 cm^3
• Polarizability: 43.724415 Å^3
• Polar Surface Area: 102.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.17
• LOG S: -3.37
• Polar Surface Area: 102.58 Å^2
• Rotatable Bonds: 7