3-{5-[(2r,4r)-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase ID: 447829
• Molecular Formular: C17H21N5O5
• Molecular Mass: 375.37914
• Monoisotopic Mass: 375.1542688
• SMILES: [C@]12(C(=O)NC(=O)N1)C[C@@H](C(=O)N1Cc3n(nc(c3)CCC(=O)O)CCC1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)[C@@H]1C[C@]2(C1)NC(=O)NC2=O
• InChI: InChI=1S/C17H21N5O5/c23-13(24)3-2-11-6-12-9-21(4-1-5-22(12)20-11)14(25)10-7-17(8-10)15(26)18-16(27)19-17/h6,10H,1-5,7-9H2,(H,23,24)(H2,18,19,26,27)/t10-,17-
• InChIKey: AKJUDPXLYDXLQH-UJYYRWPFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(2r,4r)-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[(2r,4r)-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• Synonyms: 3-(5-{[(2S,4r)-6,8-dioxo-5,7-diazaspiro[3.4]oct-2-yl]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.941468
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.101015
• LogD (pH = 7.4): -4.7281084
• Log P: -1.531784
• Molar Refractivity: 102.5283 cm^3
• Polarizability: 35.086163 Å^3
• Polar Surface Area: 133.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.6
• LOG S: -1.88
• Polar Surface Area: 133.63 Å^2
• Rotatable Bonds: 4