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

• ChemBase ID: 380201
• Molecular Formular: C19H34N4O4
• Molecular Mass: 382.49766
• Monoisotopic Mass: 382.25800559
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@H](O)C)CC2)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)C(=O)[C@H](O)C
• InChI: InChI=1S/C19H34N4O4/c1-3-20-11-13-21(14-12-20)7-4-8-23-15-19(27-18(23)26)5-9-22(10-6-19)17(25)16(2)24/h16,24H,3-15H2,1-2H3/t16-/m1/s1
• InChIKey: SHWJNDNGIATPRN-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -2.1626086
• Log P: -0.9236528
• Molar Refractivity: 103.4051 cm^3
• Polarizability: 40.36037 Å^3
• Polar Surface Area: 76.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.475117
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.8907752

供应商提供(Chembridge)

• Log P: -0.25
• LOG S: -3.08
• Polar Surface Area: 76.56 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1