1-(3-methoxypropyl)-3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 774049
• Molecular Formular: C17H23N7O3
• Molecular Mass: 373.40962
• Monoisotopic Mass: 373.18623763
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCCOC)Cc1nc2n(n1)cccn2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCNCC2)Cc1nc2n(n1)cccn2
• InChI: InChI=1S/C17H23N7O3/c1-27-11-3-9-23-16(26)22(14(25)17(23)4-7-18-8-5-17)12-13-20-15-19-6-2-10-24(15)21-13/h2,6,10,18H,3-5,7-9,11-12H2,1H3
• InChIKey: MSRDVFVYDBGRCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxypropyl)-3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-(3-methoxypropyl)-3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-(3-methoxypropyl)-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.9299507
• LogD (pH = 7.4): -3.1340508
• Log P: -0.5910175
• Molar Refractivity: 108.6148 cm^3
• Polarizability: 36.895733 Å^3
• Polar Surface Area: 104.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.99
• LOG S: -2.39
• Polar Surface Area: 104.96 Å^2
• Rotatable Bonds: 6